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Compound Detail

CHEMBL6052829

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COc1cccc2c1[C@H](N1CN([C@H](C)C(F)(F)F)C(=O)c3c(O)c(=O)ccn31)c1ccccc1SC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6052829
Phase Preclinical
Structure Type MOL
InChI Key HNSLZYIAHCFEBM-SPLOXXLWSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

517.5
MW (Da)
4.26
ALogP
7
HBA
1
HBD
75.0
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22F3N3O4S
MW 517.53
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.35

Activity Summary

EC50 1 meas. best 8.37
IC50 1 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.37 8.37 4.3 1
Unchecked
CHEMBL612545
 IC50 7.13 7.13 74.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4.32 nM 8.37 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -
Unchecked IC50 = 74.7 nM 7.13 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -

Data from ChEMBL 36 via Core Engine