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Compound Detail

CHEMBL5984950

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COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N4CC(CO)C4)CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5984950
Phase Preclinical
Structure Type MOL
InChI Key ABAHFFAFDXIWSH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
2.92
ALogP
5
HBA
2
HBD
81.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27FN4O3
MW 450.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 14.0 nM 7.85 LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LA... -

Data from ChEMBL 36 via Core Engine