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Compound Detail

CHEMBL1903510

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COc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1903510
Phase Preclinical
Structure Type MOL
InChI Key ZZUXABLVSFALIF-JWGURIENSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.65
ALogP
6
HBA
0
HBD
52.8
PSA (Ų)
0.40
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 C26H20N2O3S
MW 440.52
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-A receptor 4
CHEMBL1293259
 IC50 5.09 5.09 8120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-A receptor 4 IC50 = 8120.0 nM 5.09 PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of... -

Data from ChEMBL 36 via Core Engine