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Compound Detail

CHEMBL1461953

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O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1CC1CCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1461953
Phase Preclinical
Structure Type MOL
InChI Key CELQNOCWABHQCF-LICLKQGHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.9
MW (Da)
4.98
ALogP
5
HBA
0
HBD
42.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClNO3S2
MW 405.93
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.70

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-A receptor 4
CHEMBL1293259
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-A receptor 4 IC50 = 400.0 nM 6.4 PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of... -

Data from ChEMBL 36 via Core Engine