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Compound Detail

CHEMBL3673531

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OCC(O)CN1CC=C(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673531
Phase Preclinical
Structure Type MOL
InChI Key KOJCITRURCJDHV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
3.21
ALogP
7
HBA
4
HBD
110.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27FN6O2
MW 474.54
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 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