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Compound Detail

CHEMBL3694405

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COc1ccccc1-c1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3694405
Phase Preclinical
Structure Type MOL
InChI Key SCLYEXMAVIVPDQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
2.78
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N4O4S
MW 398.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.58

Activity Summary

IC50 1 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.97 8.97 1.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 1.08 nM 8.97 In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well F... -

Data from ChEMBL 36 via Core Engine