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Compound Detail

CHEMBL2041937

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COc1ccc(Cl)cc1CNC(=S)Nc1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2041937
Phase Preclinical
Structure Type MOL
InChI Key OHYVCOOVJCFVAN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.8
MW (Da)
3.74
ALogP
4
HBA
2
HBD
76.4
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 C15H14ClN3O3S
MW 351.82
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.18

Activity Summary

IC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.64 4.57 23000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 23000.0 nM 4.64 Growth inhibition of human Hs683 cells after 72 hrs by MTT assay 22809560
NON-PROTEIN TARGET IC50 = 32000.0 nM 4.5 Growth inhibition of human U373 cells after 72 hrs by MTT assay 22809560

Literature References

PubMed DOI Target Context # Activities
22809560 10.1016/j.ejmech.2012.06.050 NON-PROTEIN TARGET 2
22809560 10.1016/j.ejmech.2012.06.050 T98G 1

Data from ChEMBL 36 via Core Engine