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Compound Detail

CHEMBL470157

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O=C1C=C(NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2ncccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470157
Phase Preclinical
Structure Type MOL
InChI Key OHPHDPYJEHZGDE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.1
MW (Da)
3.41
ALogP
5
HBA
2
HBD
79.3
PSA (Ų)
0.74
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 C17H12Br2N2O3
MW 452.10
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.52

Activity Summary

EC50 1 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein S100-A4
CHEMBL2362976
 EC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein S100-A4 EC50 = 92000.0 nM 4.04 Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... -

Data from ChEMBL 36 via Core Engine