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Compound Detail

CHEMBL3694404

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COc1ccccc1-c1cc(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3694404
Phase Preclinical
Structure Type MOL
InChI Key VDRNYWRYYIDFSU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.08
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.64
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 C20H20N4O4S
MW 412.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 9.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 9.94 9.94 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 0.116 nM 9.94 In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well F... -

Data from ChEMBL 36 via Core Engine