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Compound Detail

CHEMBL5431108

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Cc1ccc2c(c1)sc1nnc(N)n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5431108
Phase Preclinical
Structure Type MOL
InChI Key ZKXNKMALIYTLJE-UHFFFAOYSA-N
14
Targets
23
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

204.3
MW (Da)
1.83
ALogP
5
HBA
1
HBD
56.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H8N4S
MW 204.26
Aromatic Rings 3
Heavy Atoms 14
NP-Likeness -2.28

Activity Summary

IC50 22 meas. best 7.6
EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 7.6 7.17 25.0 4
Protein mono-ADP-ribosyltransferase PARP15
CHEMBL2176778
 IC50 6.59 6.555 257.0 4
Protein mono-ADP-ribosyltransferase PARP11
CHEMBL2380189
 IC50 6.33 6.33 467.7 2
Unchecked
CHEMBL612545
 EC50 6.3 6.3 500.0 1
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 6.19 6.19 645.6 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.8 5.795 1600.0 2
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.8 5.8 1600.0 1
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 5.68 5.68 2100.0 1
Protein mono-ADP-ribosyltransferase TIPARP
CHEMBL2380188
 IC50 5.42 5.42 3800.0 1
Protein mono-ADP-ribosyltransferase PARP12
CHEMBL2429709
 IC50 5.36 5.36 4400.0 1
Protein mono-ADP-ribosyltransferase PARP16
CHEMBL4105981
 IC50 5.28 5.28 5200.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 5.24 5.24 5700.0 1
Protein mono-ADP-ribosyltransferase PARP4
CHEMBL6142
 IC50 5.0 5.0 10000.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 25.0 nM 7.6 Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 25.12 nM 7.6 Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 180.0 nM 6.75 Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 186.21 nM 6.73 Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 257.04 nM 6.59 Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 260.0 nM 6.58 Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 295.12 nM 6.53 Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 300.0 nM 6.52 Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 470.0 nM 6.33 Inhibition of N-terminal MBP tagged/C-terminal PARP11 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 467.74 nM 6.33 Inhibition of N-terminal MBP tagged/C-terminal PARP11 (unknown origin) expressed... 36598465
Unchecked EC50 = 500.0 nM 6.3 Cytoprotective activity against human HeLa Flp-In T-REx cells assessed as rescue... 36598465
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 650.0 nM 6.19 Inhibition of N-terminal MBP tagged/C-terminal PARP14 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 645.65 nM 6.19 Inhibition of N-terminal MBP tagged/C-terminal PARP14 (unknown origin) expressed... 36598465
Poly [ADP-ribose] polymerase 2 IC50 = 1600.0 nM 5.8 Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed ... 36598465
Poly [ADP-ribose] polymerase 1 IC50 = 1600.0 nM 5.8 Inhibition of N-terminal MBP tagged/C-terminal PARP1 (unknown origin) expressed ... 36598465
Poly [ADP-ribose] polymerase 1 IC50 = 1621.81 nM 5.79 Inhibition of N-terminal MBP tagged/C-terminal PARP1 (unknown origin) expressed ... 36598465
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 2100.0 nM 5.68 Inhibition of N-terminal MBP tagged/C-terminal TNKS1 (unknown origin) expressed ... 36598465
Protein mono-ADP-ribosyltransferase TIPARP IC50 = 3800.0 nM 5.42 Inhibition of N-terminal MBP tagged/C-terminal PARP7 (unknown origin) expressed ... 36598465
Protein mono-ADP-ribosyltransferase PARP12 IC50 = 4400.0 nM 5.36 Inhibition of N-terminal MBP tagged/C-terminal PARP12 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP16 IC50 = 5200.0 nM 5.28 Inhibition of N-terminal MBP tagged/C-terminal PARP16 (unknown origin) expressed... 36598465

Literature References

PubMed DOI Target Context # Activities
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP10 5
36598465 10.1021/acs.jmedchem.2c01460 ADMET 4
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP15 4
36598465 10.1021/acs.jmedchem.2c01460 No relevant target 3
36598465 10.1021/acs.jmedchem.2c01460 Poly [ADP-ribose] polymerase 1 2
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP14 2
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP11 2
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP4 1
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP3 1
36598465 10.1021/acs.jmedchem.2c01460 Poly [ADP-ribose] polymerase 2 1
36598465 10.1021/acs.jmedchem.2c01460 Unchecked 1
36598465 10.1021/acs.jmedchem.2c01460 HEK-293T 1
36598465 10.1021/acs.jmedchem.2c01460 Poly [ADP-ribose] polymerase tankyrase-1 1
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP12 1
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP6 1
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP16 1
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase TIPARP 1
36598465 10.1021/acs.jmedchem.2c01460 Poly [ADP-ribose] polymerase tankyrase-2 1

Data from ChEMBL 36 via Core Engine