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Compound Detail

CHEMBL3940569

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CC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4CC2CO2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3940569
Phase Preclinical
Structure Type MOL
InChI Key CHUANYXVPMSWFM-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.46
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O2
MW 309.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.42

Activity Summary

IC50 11 meas. best 7.68
EC50 1 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 EC50 8.64 8.64 2.3 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 7.68 7.68 21.0 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 7.57 6.07 27.0 4
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 EC50 = 2.3 nM 8.64 Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... 33264017
Poly [ADP-ribose] polymerase 2 IC50 = 21.0 nM 7.68 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -
Poly [ADP-ribose] polymerase 2 IC50 = 21.0 nM 7.68 Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition ... 33264017
Poly [ADP-ribose] polymerase 1 IC50 = 27.0 nM 7.57 PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... -
Poly [ADP-ribose] polymerase 1 IC50 = 27.0 nM 7.57 Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... 33264017
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 1000.0 nM 6.0 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -
Unchecked IC50 = 21000.0 nM 4.68 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were conducted using commerc... -
Poly [ADP-ribose] polymerase 1 IC50 = 27000.0 nM 4.57 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modified fr... -
Poly [ADP-ribose] polymerase 1 IC50 = 27000.0 nM 4.57 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modified fr... -

Literature References

PubMed DOI Target Context # Activities
33264017 10.1021/acs.jmedchem.0c01346 Poly [ADP-ribose] polymerase 1 2
33264017 10.1021/acs.jmedchem.0c01346 Poly [ADP-ribose] polymerase 2 1

Data from ChEMBL 36 via Core Engine