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Compound Detail

CHEMBL5842072

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CC1(C)Cc2ncc(-c3cc(NC(=O)[C@H]4C[C@@H](O)C4)ncc3Cl)n2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5842072
Phase Preclinical
Structure Type MOL
InChI Key KQCIBILRCDSXCK-PHIMTYICSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

360.9
MW (Da)
2.89
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21ClN4O2
MW 360.85
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 41.0 nM 7.39 Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro ... -

Data from ChEMBL 36 via Core Engine