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Compound Detail

CHEMBL5850099

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Cc1cccc2c1SCc1c(F)cccc1[C@@H]2N1CN([C@H](C)C(F)(F)F)C(=O)c2c(O)c(=O)ccn21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5850099
Phase Preclinical
Structure Type MOL
InChI Key ZMTLRZOYEBBLIZ-VLIAUNLRSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

519.5
MW (Da)
4.70
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 C25H21F4N3O3S
MW 519.52
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.43

Activity Summary

EC50 1 meas. best 8.52
IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.52 8.52 3.0 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 = 3.0 nM 8.52 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