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Compound Detail

CHEMBL3928114

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NCc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\SC(=O)NC4=O)c3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3928114
Phase Preclinical
Structure Type MOL
InChI Key WHTZOSSDLPXHIO-APSNUPSMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.75
ALogP
8
HBA
3
HBD
114.4
PSA (Ų)
0.56
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 C20H18N6O2S
MW 406.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.58

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II subunit beta
CHEMBL2358
 IC50 6.7 6.7 197.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II subunit beta IC50 = 197.8 nM 6.7 Inhibition Assay: 5 uM ATP: Test compounds dissolved and diluted in DMSO (2 μl) ... -

Data from ChEMBL 36 via Core Engine