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Compound Detail

CHEMBL3963459

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CC(C)(C)CCN1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3963459
Phase Preclinical
Structure Type MOL
InChI Key CSEBVLNREJJWAX-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
2.87
ALogP
3
HBA
2
HBD
60.5
PSA (Ų)
0.90
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 C18H22N4O
MW 310.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.72

Activity Summary

IC50 3 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 14.0 nM 7.85 PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... -

Data from ChEMBL 36 via Core Engine