Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4800357

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(CO)c2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800357
Phase Preclinical
Structure Type MOL
InChI Key LJHJDJHVUGHJGR-BJMVGYQFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.3
MW (Da)
2.64
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21Cl2N3O4
MW 450.32
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

IC50 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.03 6.03 930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 930.0 nM 6.03 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 33139111

Literature References

PubMed DOI Target Context # Activities
33139111 10.1016/j.ejmech.2020.112948 MCF7 1
33139111 10.1016/j.ejmech.2020.112948 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine