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Compound Detail

CHEMBL4080346

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CCc1ccccc1OS(=O)(=O)c1ccc(N2CCN(C)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080346
Phase Preclinical
Structure Type MOL
InChI Key XWXRPZVZUZFJBV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.89
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.77
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 C18H20N2O4S
MW 360.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.16

Activity Summary

IC50 3 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 5.64 5.64 2300.0 1
HT-29
CHEMBL384
 IC50 5.34 5.34 4600.0 1
MCF7
CHEMBL387
 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 = 2300.0 nM 5.64 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 28535350
HT-29 IC50 = 4600.0 nM 5.34 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 28535350
MCF7 IC50 = 26000.0 nM 4.58 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