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Compound Detail

CHEMBL3355818

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Cc1ccc(S(=O)(=O)n2cnc3c(NCc4ccc(Cl)cc4Cl)ncnc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3355818
Phase Preclinical
Structure Type MOL
InChI Key RUTPRXXYDBFLEI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.3
MW (Da)
4.29
ALogP
7
HBA
1
HBD
89.8
PSA (Ų)
0.49
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 C19H15Cl2N5O2S
MW 448.34
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.61

Activity Summary

IC50 3 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.57 4.56 26900.0 2
T47D
CHEMBL614361
 IC50 4.32 4.32 47600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 26900.0 nM 4.57 Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 28100.0 nM 4.55 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 25462277
T47D IC50 = 47600.0 nM 4.32 Cytotoxicity against human T47D 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