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Compound Detail

CHEMBL4084359

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COc1ccccc1OS(=O)(=O)c1ccc(N2CCN(C)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084359
Phase Preclinical
Structure Type MOL
InChI Key GTRZTKHJSAPBIG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
2.33
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.76
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 C17H18N2O5S
MW 362.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.05

Activity Summary

IC50 3 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 4.68 4.68 21000.0 1
HT-29
CHEMBL384
 IC50 4.58 4.58 26000.0 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 = 21000.0 nM 4.68 Antiproliferative activity against human M21 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
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 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