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Compound Detail

CHEMBL5891729

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

Basic Information

ChEMBL ID CHEMBL5891729
Phase Preclinical
Structure Type MOL
InChI Key SXNUHZRZZHTZPX-IVZQSRNASA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
4.32
ALogP
7
HBA
1
HBD
69.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25F3N4O3S
MW 530.57
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.54

Activity Summary

EC50 1 meas. best 8.51
IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.51 8.51 3.1 1
Unchecked
CHEMBL612545
 IC50 7.85 7.85 14.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3.12 nM 8.51 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -
Unchecked IC50 = 14.2 nM 7.85 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -

Data from ChEMBL 36 via Core Engine