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Compound Detail

CHEMBL1911771

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Cc1ccc(NS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911771
Phase Preclinical
Structure Type MOL
InChI Key RPSSLMKQCAIEBU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.33
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.90
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 C16H17N3O3S
MW 331.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.00

Activity Summary

IC50 3 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 6.58 6.58 260.0 1
HT-29
CHEMBL384
 IC50 6.32 6.32 480.0 1
MCF7
CHEMBL387
 IC50 6.21 6.21 610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 260.0 nM 6.58 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 21920638
HT-29 IC50 = 480.0 nM 6.32 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 21920638
MCF7 IC50 = 610.0 nM 6.21 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 21920638

Literature References

PubMed DOI Target Context # Activities
21920638 10.1016/j.ejmech.2011.08.034 HT-29 1
21920638 10.1016/j.ejmech.2011.08.034 M21 1
21920638 10.1016/j.ejmech.2011.08.034 MCF7 1

Data from ChEMBL 36 via Core Engine