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Compound Detail

CHEMBL3355389

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Cc1ccc(S(=O)(=O)n2cnc3c(Cl)ncnc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3355389
Phase Preclinical
Structure Type MOL
InChI Key NZMSLXLUJSMOMR-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

308.8
MW (Da)
2.03
ALogP
6
HBA
0
HBD
77.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9ClN4O2S
MW 308.75
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.49

Activity Summary

IC50 3 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 4.86 4.86 13900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.68 4.66 20800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 13900.0 nM 4.86 Cytotoxicity against human T47D cells after 72 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 20800.0 nM 4.68 Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 22800.0 nM 4.64 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 25462277

Literature References

PubMed DOI Target Context # Activities
25462277 10.1016/j.ejmech.2014.10.080 NON-PROTEIN TARGET 2
25462277 10.1016/j.ejmech.2014.10.080 T47D 1

Data from ChEMBL 36 via Core Engine