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Compound Detail

CHEMBL1486585

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Cc1ccc2nc(NC(=O)CCCC(=O)O)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1486585
Phase Preclinical
Structure Type MOL
InChI Key JAEYIQNGPRGYDQ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
2.80
ALogP
4
HBA
2
HBD
79.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N2O3S
MW 278.33
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.97

Activity Summary

IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.1 6.1 800.0 1
Unchecked
CHEMBL612545
 IC50 5.67 5.585 2130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 800.0 nM 6.1 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked IC50 = 2130.0 nM 5.67 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Unchecked IC50 = 3130.0 nM 5.5 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -

Data from ChEMBL 36 via Core Engine