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

CHEMBL4277353

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
COC(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277353
Phase Preclinical
Structure Type MOL
InChI Key MSALBTDJSSXCGZ-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
1.57
ALogP
7
HBA
1
HBD
114.4
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 C20H19N3O6S
MW 429.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.51

Activity Summary

IC50 5 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.85 4.85 13980.0 1
HCT-116
CHEMBL394
 IC50 4.73 4.73 18650.0 1
Unchecked
CHEMBL612545
 IC50 4.63 4.63 23540.0 1
MCF7
CHEMBL387
 IC50 4.5 4.5 31420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 13980.0 nM 4.85 Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay 30096580
HCT-116 IC50 = 18650.0 nM 4.73 Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay 30096580
Unchecked IC50 = 23540.0 nM 4.63 Cytotoxicity against human Caco cells after 24 hrs by SRB assay 30096580
MCF7 IC50 = 31420.0 nM 4.5 Cytotoxicity against human MCF7 cells after 24 hrs by SRB assay 30096580

Literature References

PubMed DOI Target Context # Activities
30096580 10.1016/j.ejmech.2018.06.061 MCF7 1
30096580 10.1016/j.ejmech.2018.06.061 Unchecked 1
30096580 10.1016/j.ejmech.2018.06.061 HCT-116 1
30096580 10.1016/j.ejmech.2018.06.061 HepG2 1
30096580 10.1016/j.ejmech.2018.06.061 WI-38 1

Data from ChEMBL 36 via Core Engine