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Compound Detail

CHEMBL446240

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Nc1cccc2c(=O)[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446240
Phase Preclinical
Structure Type MOL
InChI Key SVASVGVAQIVSEZ-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

160.2
MW (Da)
1.11
ALogP
2
HBA
2
HBD
58.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H8N2O
MW 160.18
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -0.30

Activity Summary

IC50 11 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL5691
 IC50 6.62 6.61 240.0 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 6.52 6.02 300.0 5
Poly [ADP-ribose] polymerase 2
CHEMBL2794
 IC50 6.0 5.9867 1000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 240.0 nM 6.62 Inhibition of calf thymus PARP1 19117416
Poly [ADP-ribose] polymerase 1 IC50 = 250.0 nM 6.6 Inhibition of calf thymus PARP-1 23849206
Poly [ADP-ribose] polymerase 1 IC50 = 300.0 nM 6.52 Inhibition of PARP-1 (unknown origin) in broken nuclear preparation 23849206
Poly [ADP-ribose] polymerase 1 IC50 = 940.0 nM 6.03 Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation... 21417348
Poly [ADP-ribose] polymerase 1 IC50 = 1000.0 nM 6.0 Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation... 21417348
Poly [ADP-ribose] polymerase 2 IC50 = 1000.0 nM 6.0 Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ ... 21417348
Poly [ADP-ribose] polymerase 2 IC50 = 1050.0 nM 5.98 Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ ... 21417348
Poly [ADP-ribose] polymerase 2 IC50 = 1050.0 nM 5.98 Inhibition of mouse PARP-2 23849206
Poly [ADP-ribose] polymerase 1 IC50 = 1600.0 nM 5.8 Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers fro... 23849206
Poly [ADP-ribose] polymerase 1 IC50 = 1800.0 nM 5.75 Inhibition of human recombinant PARP1 by Trevigen colorimetric assay 19117416

Literature References

PubMed DOI Target Context # Activities
23849206 10.1016/j.bmc.2013.06.031 Poly [ADP-ribose] polymerase 1 3
19117416 10.1021/jm8013629 Poly [ADP-ribose] polymerase 1 2
21417348 10.1021/jm1010918 Poly [ADP-ribose] polymerase 1 2
21417348 10.1021/jm1010918 Poly [ADP-ribose] polymerase 2 2
21417348 10.1021/jm1010918 Unchecked 1
21417348 10.1021/jm1010918 HT-29 1
21417348 10.1021/jm1010918 MDA-MB-231 1
21417348 10.1021/jm1010918 LNCaP 1
21417348 10.1021/jm1010918 ADMET 1
21417348 10.1021/jm1010918 CT26 1
23849206 10.1016/j.bmc.2013.06.031 Poly [ADP-ribose] polymerase 2 1
28003142 10.1016/j.bmcl.2016.09.054 Unchecked 1
32631518 10.1016/j.bmcl.2020.127298 ADMET 1

Data from ChEMBL 36 via Core Engine