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Compound Detail

CHEMBL3694407

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COc1ccc(F)cc1-c1cc(NC(=O)Cc2ccncc2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3694407
Phase Preclinical
Structure Type MOL
InChI Key ATJVINUVBZGFIF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

338.3
MW (Da)
2.87
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15FN4O2
MW 338.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.59

Activity Summary

IC50 1 meas. best 10.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 10.54 10.54 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 0.029 nM 10.54 In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well F... -

Data from ChEMBL 36 via Core Engine