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Compound Detail

CHEMBL1717968

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O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(C2CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1717968
Phase Preclinical
Structure Type MOL
InChI Key KGXHYJOGKJPEBO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

315.8
MW (Da)
4.17
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.89
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 C17H14ClNO3
MW 315.76
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.07

Activity Summary

IC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase
CHEMBL1741201
 IC50 5.24 5.24 5770.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase IC50 = 5770.33 nM 5.24 PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... -

Data from ChEMBL 36 via Core Engine