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Compound Detail

CHEMBL230296

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COc1ccc(NS(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(OC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230296
Phase Preclinical
Structure Type MOL
InChI Key JTPDYODKXJLRLA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.54
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.56
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 C20H19N3O4S
MW 397.46
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.50

Activity Summary

IC50 8 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.02 6.4775 95.0 4
HepG2
CHEMBL395
 IC50 7.02 7.02 95.0 1
CCRF-CEM
CHEMBL382
 IC50 7.0 7.0 101.0 1
MCF7
CHEMBL387
 IC50 6.17 6.17 680.0 1
Bel-7402
CHEMBL614279
 IC50 5.97 5.97 1070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 95.0 nM 7.02 Antiproliferative activity against human HepG2 assessed as reduction in cell via... 27919655
HepG2 IC50 = 95.0 nM 7.02 Antiproliferative activity against human HepG2 cells measured after 48 hrs by SR... 32113125
CCRF-CEM IC50 = 101.0 nM 7.0 Cytotoxicity against human CEM cells 17197178
NON-PROTEIN TARGET IC50 = 180.0 nM 6.75 Antiproliferative activity against human MIAPaCa2 assessed as reduction in cell ... 27919655
NON-PROTEIN TARGET IC50 = 680.0 nM 6.17 Antiproliferative activity against human MCF7 assessed as reduction in cell viab... 27919655
MCF7 IC50 = 680.0 nM 6.17 Antiproliferative activity against human MCF7 cells measured after 48 hrs by SRB... 32113125
NON-PROTEIN TARGET IC50 = 1070.0 nM 5.97 Antiproliferative activity against human Bel7402 assessed as reduction in cell v... 27919655
Bel-7402 IC50 = 1070.0 nM 5.97 Antiproliferative activity against human Bel-7402 cells measured after 48 hrs by... 32113125

Literature References

PubMed DOI Target Context # Activities
27919655 10.1016/j.bmcl.2016.11.068 NON-PROTEIN TARGET 4
27919655 10.1016/j.bmcl.2016.11.068 No relevant target 2
17197178 10.1016/j.bmcl.2006.12.034 CCRF-CEM 1
32113125 10.1016/j.ejmech.2020.112181 HepG2 1
32113125 10.1016/j.ejmech.2020.112181 Bel-7402 1
32113125 10.1016/j.ejmech.2020.112181 MCF7 1
32113125 10.1016/j.ejmech.2020.112181 No relevant target 1

Data from ChEMBL 36 via Core Engine