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Compound Detail

CHEMBL5952314

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O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3cccc(Cl)c32)[C@H]2COCCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5952314
Phase Preclinical
Structure Type MOL
InChI Key BGILDGMFIVAGHL-PZJWPPBQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

482.0
MW (Da)
3.35
ALogP
7
HBA
1
HBD
75.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20ClN3O4S
MW 481.96
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.48

Activity Summary

EC50 1 meas. best 8.46
IC50 1 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.46 8.46 3.5 1
Unchecked
CHEMBL612545
 IC50 7.71 7.71 19.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3.5 nM 8.46 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -
Unchecked IC50 = 19.7 nM 7.71 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -

Data from ChEMBL 36 via Core Engine