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Compound Detail

CHEMBL3416225

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CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416225
Phase Preclinical
Structure Type MOL
InChI Key AVQUFASKLOBGCJ-PTNGSMBKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.27
ALogP
6
HBA
2
HBD
107.7
PSA (Ų)
0.78
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 C18H18N2O5S
MW 374.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.56

Activity Summary

IC50 2 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.65 4.65 22190.0 1
A549
CHEMBL392
 IC50 4.48 4.48 33390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 22190.0 nM 4.65 Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B assay 25912674
A549 IC50 = 33390.0 nM 4.48 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay 25912674

Literature References

PubMed DOI Target Context # Activities
25912674 10.1016/j.ejmech.2015.04.033 A549 1
25912674 10.1016/j.ejmech.2015.04.033 MCF7 1

Data from ChEMBL 36 via Core Engine