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BDBM50139181 (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate::2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one::MK-733::SIMVASTATIN LACTONE::Simvastatin::Zocor::cid_54454

SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

InChI Key: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N

Data: 4 KI  23 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 50139181   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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PubMed
2.60n/an/an/an/an/an/an/an/a



Universidad Nacional Autónoma de México

Curated by ChEMBL


Assay Description
Inhibitory constant against HMG-CoA reductase


Bioorg Med Chem Lett 15: 989-94 (2005)

More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 876-82 (2005)

More data for this
Ligand-Target Pair
Bile Salt Export Pump, BSEP


(Rattus norvegicus)
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 876-82 (2005)

More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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6.80E+4n/an/an/an/an/an/an/an/a



Universidad Nacional Autónoma de México

Curated by ChEMBL


Assay Description
Inhibitory constant against HMG-CoA reductase with alpha asarone


Bioorg Med Chem Lett 15: 989-94 (2005)

More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estradiol-17beta-glucuronide substrate


Drug Metab Dispos 40: 1641-8 (2012)

More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using pitavastatin substrate


Drug Metab Dispos 40: 1641-8 (2012)

More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estrone-3-sulfate substrate


Drug Metab Dispos 40: 1641-8 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Department of Drug Metabolism, Pfizer Global Research, La Jolla, California, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 8 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 943-51 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Drug Metabolism, Pfizer Global Research, La Jolla, California, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 8 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 943-51 (2012)

More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 9.52E+4n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry


Bioorg Med Chem 18: 4238-48 (2010)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Drug Metabolism, Pfizer Global Research, La Jolla, California, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 8 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 943-51 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Drug Metabolism, Pfizer Global Research, La Jolla, California, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 8 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 943-51 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Drug Metabolism, Pfizer Global Research, La Jolla, California, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 8 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 943-51 (2012)

More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMGCoA reductase


Bioorg Med Chem Lett 17: 4531-7 (2007)

More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase


Bioorg Med Chem Lett 17: 4538-44 (2007)

More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of calcein-AM efflux in MRP2-expressing MDCK cells


Drug Metab Dispos 33: 537-46 (2005)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of calcein-AM efflux in MDR1-expressing MDCK cells


Drug Metab Dispos 33: 537-46 (2005)

More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 9.70E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of estradiol-17beta-glucuronide uptake(estradiol-17beta-glucuronide:0.02uM) in OATP1B1-expressing HEK293 cells


Drug Metab Dispos 33: 537-46 (2005)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 2.61E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cells


Biochem Biophys Res Commun 289: 580-5 (2001)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 5.68E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Rhodamine 123 efflux in NIH-3T3-G185 cells


Biochem Biophys Res Commun 289: 580-5 (2001)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 4.60E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Rhodamine 123 transport in 3T3-G185 cells


Pharm Res 18: 800-6 (2001)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Daunorubucin transport in 3T3-G185 cells


Pharm Res 18: 800-6 (2001)

More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 11.2n/an/an/an/an/an/a



Universidad Nacional Autónoma de México

Curated by ChEMBL


Assay Description
Inhibitory concentration against HMG-CoA reductase


Bioorg Med Chem Lett 15: 989-94 (2005)

More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of human HMG-CoA reductase after 30 mins


Bioorg Med Chem 22: 5871-82 (2014)

More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 6.11E+3n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of human HMG-CoA reductase activity using NADPH by spectrophotometrically


Bioorg Med Chem 22: 5871-82 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Drug Metabolism, Pfizer Global Research, La Jolla, California, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 8 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 943-51 (2012)

More data for this
Ligand-Target Pair