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Compound Detail

CHEMBL3416227

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CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416227
Phase Preclinical
Structure Type MOL
InChI Key JQFMFOBMZJVREE-JXAWBTAJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
3.21
ALogP
8
HBA
2
HBD
119.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4O5S
MW 452.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.52 4.52 30060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 30060.0 nM 4.52 Cytotoxicity against human MCF7 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