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Compound Detail

CHEMBL3644580

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O=C(c1cccc(Cl)c1)N1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3644580
Phase Preclinical
Structure Type MOL
InChI Key NUXDIRYBSBDRSD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
2.88
ALogP
6
HBA
2
HBD
93.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN6O2
MW 436.90
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 29.0 nM 7.54 Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound... -

Data from ChEMBL 36 via Core Engine