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Compound Detail

CHEMBL1709485

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O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1709485
Phase Preclinical
Structure Type MOL
InChI Key IDMIXCUQJZWVQA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

325.8
MW (Da)
4.44
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12ClNO3
MW 325.75
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase
CHEMBL1741201
 IC50 5.27 5.27 5410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase IC50 = 5410.0 nM 5.27 PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... -

Data from ChEMBL 36 via Core Engine