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BDBM50246956 1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea::CHEMBL452864

InChI string: InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)

SMILES: C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12

InChI Key: InChIKey=ZEZPDHKACVMMCD-UHFFFAOYSA-N

Data: 13 IC50

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 13 hits for monomerid = 50246956   
Target
(Institution)
LigandTarget
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
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 48n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells


J Med Chem 51: 7915-20 (2008)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 55n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cells


J Med Chem 51: 7915-20 (2008)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 11n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization


J Med Chem 51: 7915-20 (2008)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 58n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human Jurkat T cells assessed as inhibition of CXCL12-induced cell migration


J Med Chem 51: 7915-20 (2008)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 29n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in rat IR983F cells assessed as inhibition of CXCL12-induced cell migration


J Med Chem 51: 7915-20 (2008)

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


(Homo sapiens (human))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


J Med Chem 51: 7915-20 (2008)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 7


(Homo sapiens)
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CCR7 (unknown origin)


J Med Chem 51: 7915-20 (2008)

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


(Homo sapiens (human))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 51: 7915-20 (2008)

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


(Homo sapiens (human))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 6.78E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 51: 7915-20 (2008)

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


(Homo sapiens (human))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 3.86E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 51: 7915-20 (2008)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ERG in CHOK1 cells


J Med Chem 51: 7915-20 (2008)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 8.50E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells


J Med Chem 51: 7915-20 (2008)

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


(Homo sapiens (human))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 51: 7915-20 (2008)

More data for this
Ligand-Target Pair