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Compound Detail

CHEMBL125200

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Cc1cccc2c1CCNC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125200
Phase Preclinical
Structure Type MOL
InChI Key RLLZPXDJYADIEU-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

161.2
MW (Da)
1.28
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H11NO
MW 161.20
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 0.19

Activity Summary

IC50 9 meas. best 6.82
Ki 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 Ki 7.16 7.16 70.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 6.82 6.6667 150.0 3
Poly [ADP-ribose] polymerase 1
CHEMBL3740
 IC50 6.36 6.36 440.0 1
Unchecked
CHEMBL612545
 IC50 6.36 6.36 440.0 1
Protein mono-ADP-ribosyltransferase PARP11
CHEMBL2380189
 IC50 5.68 5.675 2100.0 2
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 5.07 5.04 8600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 Ki = 70.0 nM 7.16 Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme 15481984
Poly [ADP-ribose] polymerase 1 IC50 = 150.0 nM 6.82 Inhibition of PARP1 (unknown origin) 32717529
Poly [ADP-ribose] polymerase 1 IC50 = 160.0 nM 6.8 Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [a... 18713665
Poly [ADP-ribose] polymerase 1 IC50 = 420.0 nM 6.38 Inhibition of PARP1 (unknown origin) 30684797
Poly [ADP-ribose] polymerase 1 IC50 = 440.0 nM 6.36 Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1... 9857092
Unchecked IC50 = 440.0 nM 6.36 poly(ADP-ribose)-polymerase (PARP) inhibition 11689065
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 2100.0 nM 5.68 Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia ... 30655950
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 2137.96 nM 5.67 Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia ... 30655950
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 8600.0 nM 5.07 Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation ... 30655950
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 9772.37 nM 5.01 Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation ... 30655950

Literature References

PubMed DOI Target Context # Activities
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP11 2
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP10 2
9857092 10.1021/jm980273t Poly [ADP-ribose] polymerase 1 1
11689065 10.1021/jm010116l Unchecked 1
15481984 10.1021/jm030513r Poly [ADP-ribose] polymerase 1 1
18713665 10.1016/j.bmcl.2008.07.091 Poly [ADP-ribose] polymerase 1 1
30655950 10.1021/acsmedchemlett.8b00429 Unchecked 1
30684797 10.1016/j.ejmech.2019.01.024 Poly [ADP-ribose] polymerase 1 1
32717529 10.1016/j.ejmech.2020.112570 Poly [ADP-ribose] polymerase 1 1

Data from ChEMBL 36 via Core Engine