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Compound Detail

CHEMBL5905080

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COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(N)=O)CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5905080
Phase Preclinical
Structure Type MOL
InChI Key ZJWYYKPARSBFQE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
4.05
ALogP
3
HBA
2
HBD
81.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20FN3O2
MW 365.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 16.0 nM 7.8 LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LA... -

Data from ChEMBL 36 via Core Engine