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Compound Detail

CHEMBL5791845

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C[C@@H](N1CN([C@H]2c3cccc(F)c3CSc3c(F)cccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5791845
Phase Preclinical
Structure Type MOL
InChI Key XBEGSYYYPKQWGY-BLVKFPJESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

523.5
MW (Da)
4.53
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18F5N3O3S
MW 523.48
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.44

Activity Summary

EC50 1 meas. best 8.4
IC50 1 meas. best 7.8

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 7.8 7.8 16.0 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 = 16.0 nM 7.8 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -

Data from ChEMBL 36 via Core Engine