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

CHEMBL5171583

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
Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(OC(=O)CO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5171583
Phase Preclinical
Structure Type MOL
InChI Key WYDCQFFFNLKLGO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
4.54
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClN2O4
MW 410.86
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.15

Activity Summary

IC50 3 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.87 4.87 13590.0 1
HCT-116
CHEMBL394
 IC50 4.87 4.87 13470.0 1
RKO
CHEMBL614879
 IC50 4.85 4.85 14100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 13590.0 nM 4.87 Antitumor activity against human HT-29 cells assessed as inhibition of cell prol... 35777102
HCT-116 IC50 = 13470.0 nM 4.87 Antitumor activity against human HCT-116 cells assessed as inhibition of cell pr... 35777102
RKO IC50 = 14100.0 nM 4.85 Antitumor activity against human RKO cells assessed as inhibition of cell prolif... 35777102

Literature References

PubMed DOI Target Context # Activities
35777102 10.1016/j.ejmech.2022.114560 Cytochrome c oxidase subunit 2 3
35777102 10.1016/j.ejmech.2022.114560 DNA topoisomerase 1 1
35777102 10.1016/j.ejmech.2022.114560 HT-29 1
35777102 10.1016/j.ejmech.2022.114560 RKO 1
35777102 10.1016/j.ejmech.2022.114560 LoVo 1
35777102 10.1016/j.ejmech.2022.114560 HCT-116 1
35777102 10.1016/j.ejmech.2022.114560 SW480 1

Data from ChEMBL 36 via Core Engine