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BDBM50250875 CHEMBL4095003

SMILES: Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N

InChI Key: InChIKey=MYNRZMIPPXBMLY-WKILWMFINA-N

Data: 18 IC50

PDB links: 1 PDB ID matches this monomer.

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 18 hits for monomerid = 50250875   
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
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 30 mins by LC-MS/MS analysis


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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n/an/a 70n/an/an/an/an/an/a



Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of TNKS2 (unknown origin) transfected in human SW480 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 48 hrs...


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 30 mins by LC-MS/MS analysis


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cell expression system using NAD+ as substrate after 4...


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 6xHis-tagged TNKS1 ART domain (1030 to 1317 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ a...


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of TNKS2 (unknown origin) expressed in HEK293 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 24 hrs by luc...


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mono [ADP-ribose] polymerase PARP16


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of human PARP16 using NAD+ as substrate by fluorescence assay


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 10


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of human PARP10 using NAD+ as substrate by fluorescence assay


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 14


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of human PARP14 using NAD+ as substrate by fluorescence assay


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 4


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of human PARP4 using NAD+ as substrate by fluorescence assay


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of human PARP3 using NAD+ as substrate by fluorescence assay


J Med Chem 60: 10013-10025 (2017)

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


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 30 mins by LC-MS/MS analysis


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 12


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of human PARP12 using NAD+ as substrate by fluorescence assay


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 15


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of human PARP15 using NAD+ as substrate by fluorescence assay


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 expressed in Escherichia coli using NAD+ as substrate after 10 mins by fluorescence assay


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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n/an/a 6.30n/an/an/an/an/an/a



Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of TNKS2 (unknown origin) transfected in human SW480 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 48 hrs...


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) assessed as reduction in NAD+ consumption by fluorescence assay


J Med Chem 60: 10013-10025 (2017)

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


(Homo sapiens (Human))
BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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n/an/a 1.19E+4n/an/an/an/an/an/a



Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 30 mins by LC-MS/MS analysis


J Med Chem 60: 10013-10025 (2017)

More data for this
Ligand-Target Pair