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Compound Detail

CHEMBL5739934

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C[C@@H](N1CN([C@H]2c3ccc(F)cc3CSc3c(Cl)cccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5739934
Phase Preclinical
Structure Type MOL
InChI Key BDICMVCWPLFLHT-BLVKFPJESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

539.9
MW (Da)
5.04
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.46
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18ClF4N3O3S
MW 539.94
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.53

Activity Summary

EC50 1 meas. best 8.4
IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4.0 nM 8.4 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -
Unchecked IC50 = 5.0 nM 8.3 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -

Data from ChEMBL 36 via Core Engine