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Compound Detail

CHEMBL1911761

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O=C1NCCN1c1ccc(S(=O)(=O)Nc2cccc(Oc3ccccc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911761
Phase Preclinical
Structure Type MOL
InChI Key ABJNUQJHFKXQCQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.81
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O4S
MW 409.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.73

Activity Summary

IC50 3 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 7.08 7.08 83.0 1
HT-29
CHEMBL384
 IC50 6.7 6.7 200.0 1
MCF7
CHEMBL387
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 83.0 nM 7.08 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 21920638
HT-29 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 21920638
MCF7 IC50 = 220.0 nM 6.66 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