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Compound Detail

CHEMBL1347956

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COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1347956
Phase Preclinical
Structure Type MOL
InChI Key VIMOVYKCVLCLBD-NSIKDUERSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

505.9
MW (Da)
5.01
ALogP
8
HBA
1
HBD
72.9
PSA (Ų)
0.43
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15ClF3N3O4S2
MW 505.93
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-A receptor 4
CHEMBL1293259
 IC50 5.45 5.45 3570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-A receptor 4 IC50 = 3570.0 nM 5.45 PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of... -

Data from ChEMBL 36 via Core Engine