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Compound Detail

CHEMBL5810830

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CC(C)c1ccc(C2CC3=NNC(=O)c4cc(F)cc5[nH]c(c3c45)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5810830
Phase Preclinical
Structure Type MOL
InChI Key QOOYEVVXYFAJTE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
4.61
ALogP
2
HBA
2
HBD
57.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20FN3O
MW 361.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 4.59 4.59 25600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 25600.0 nM 4.59 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modified fr... -

Data from ChEMBL 36 via Core Engine