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Compound Detail

CHEMBL5951781

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C[C@@H](N1CN([C@@H]2c3ccccc3SCc3cccc(C(F)(F)F)c32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5951781
Phase Preclinical
Structure Type MOL
InChI Key BRSOSYUSHFKDOA-ZUOKHONESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

555.5
MW (Da)
5.27
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.44
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19F6N3O3S
MW 555.50
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.50

Activity Summary

EC50 1 meas. best 8.46
IC50 1 meas. best 7.68

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 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3.51 nM 8.46 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -
Unchecked IC50 = 21.0 nM 7.68 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -

Data from ChEMBL 36 via Core Engine