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

CHEMBL4094586

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([N+](=O)[O-])c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094586
Phase Preclinical
Structure Type MOL
InChI Key FPLRTPLCHSRCEC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
2.23
ALogP
6
HBA
0
HBD
110.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N3O6S
MW 377.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.59

Activity Summary

IC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 4.64 4.64 23000.0 1
HT-29
CHEMBL384
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 23000.0 nM 4.64 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 28535350
HT-29 IC50 = 26000.0 nM 4.58 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 28535350

Literature References

PubMed DOI Target Context # Activities
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