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Compound Detail

CHEMBL3392071

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CC(C)C1Cc2c(C#N)c(N)sc(=S)c2CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3392071
Phase Preclinical
Structure Type MOL
InChI Key KJMPBHMMJSMXGO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

266.4
MW (Da)
3.03
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14N2OS2
MW 266.39
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-A receptor 4
CHEMBL1293259
 IC50 5.48 5.48 3310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-A receptor 4 IC50 = 3310.0 nM 5.48 PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of... -

Data from ChEMBL 36 via Core Engine