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Compound Detail

CHEMBL5966658

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CCc1cccc2c1[C@H](N1CN([C@H](C)C(F)(F)F)C(=O)c3c(O)c(=O)ccn31)c1cccc(F)c1SC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5966658
Phase Preclinical
Structure Type MOL
InChI Key PMEODFRRPNLIRU-SPLOXXLWSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

533.5
MW (Da)
4.95
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23F4N3O3S
MW 533.55
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.45

Activity Summary

EC50 1 meas. best 8.2
IC50 1 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.29 8.29 5.1 1
Unchecked
CHEMBL612545
 EC50 8.2 8.2 6.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.07 nM 8.29 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -
Unchecked EC50 = 6.33 nM 8.2 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -

Data from ChEMBL 36 via Core Engine