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Compound Detail

CHEMBL4797288

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C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cncnc4)s3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797288
Phase Preclinical
Structure Type MOL
InChI Key XUDADWUSJUXKJW-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
4.07
ALogP
8
HBA
2
HBD
100.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N6O2S2
MW 480.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 5.14 5.14 7280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 7280.0 nM 5.14 Inhibition of CDK9 (unknown origin) -

Data from ChEMBL 36 via Core Engine