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Compound Detail

CHEMBL1584564

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CSc1nc(N(C)NC(=O)c2ccc(F)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1584564
Phase Preclinical
Structure Type MOL
InChI Key UWAKWBFJAQNHDS-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.27
ALogP
5
HBA
1
HBD
58.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15FN4OS
MW 342.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.59

Activity Summary

EC50 3 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.59 5.78 258.0 2
T47D
CHEMBL614361
 EC50 6.54 6.54 290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 258.0 nM 6.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
T47D EC50 = 290.0 nM 6.54 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
Unchecked EC50 = 10619.0 nM 4.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine