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Compound Detail

CHEMBL6033399

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CC1(C)CC2=NNC(=O)c3cc(F)cc4c3c2c(n4CCO)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6033399
Phase Preclinical
Structure Type MOL
InChI Key DUJMJYGZZBLUBK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
2.19
ALogP
4
HBA
2
HBD
66.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18FN3O2
MW 315.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 23000.0 nM 4.64 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modified fr... -

Data from ChEMBL 36 via Core Engine