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Compound Detail

CHEMBL4564787

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CCc1ccc(C(=O)OC)cc1CSc1nnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccoc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4564787
Phase Preclinical
Structure Type MOL
InChI Key HXLDDLPDZIPZAU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
6.25
ALogP
7
HBA
0
HBD
70.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22F3N3O3S
MW 501.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 4.41 4.41 39400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 39400.0 nM 4.41 Cytotoxicity in human T47D cells assessed as reduction in cell viability incubat... -

Data from ChEMBL 36 via Core Engine