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

CHEMBL4777662

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
CC(C)(C)c1cc(NC2=NC(=O)/C(=C\c3ccc(Cl)c(Cl)c3)S2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777662
Phase Preclinical
Structure Type MOL
InChI Key XRSRWFPEACIXIQ-KPKJPENVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

396.3
MW (Da)
5.36
ALogP
5
HBA
1
HBD
67.5
PSA (Ų)
0.69
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15Cl2N3O2S
MW 396.30
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.80

Activity Summary

IC50 3 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.49 4.49 32490.0 1
HepG2
CHEMBL395
 IC50 4.36 4.36 43780.0 1
HCT-116
CHEMBL394
 IC50 4.2 4.2 62790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 32490.0 nM 4.49 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HepG2 IC50 = 43780.0 nM 4.36 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 33065442
HCT-116 IC50 = 62790.0 nM 4.2 Antitumor activity against human HCT-116 cells assessed as inhibition of cell vi... 33065442

Literature References

PubMed DOI Target Context # Activities
33065442 10.1016/j.bmc.2020.115674 HCT-116 1
33065442 10.1016/j.bmc.2020.115674 MCF7 1
33065442 10.1016/j.bmc.2020.115674 HepG2 1

Data from ChEMBL 36 via Core Engine