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

CHEMBL4094576

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
CN1CCN(c2ccc(S(=O)(=O)Oc3cccc(Cl)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094576
Phase Preclinical
Structure Type MOL
InChI Key XMUJGUNEXYQGTO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

366.8
MW (Da)
2.98
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.78
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 C16H15ClN2O4S
MW 366.83
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.53

Activity Summary

IC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 5.8 5.8 1600.0 1
HT-29
CHEMBL384
 IC50 5.68 5.68 2100.0 1
MCF7
CHEMBL387
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 28535350
HT-29 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 28535350
MCF7 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 28535350

Literature References

PubMed DOI Target Context # Activities
28535350 10.1021/acs.jmedchem.7b00343 Unchecked 2
28535350 10.1021/acs.jmedchem.7b00343 MCF7 1
28535350 10.1021/acs.jmedchem.7b00343 M21 1
28535350 10.1021/acs.jmedchem.7b00343 HT-29 1

Data from ChEMBL 36 via Core Engine