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Compound Detail

CHEMBL1722247

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CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2-c2nnn[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1722247
Phase Preclinical
Structure Type MOL
InChI Key CCAYEYRKEDRZLK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

355.8
MW (Da)
4.07
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.74
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 C18H18ClN5O
MW 355.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.99

Activity Summary

IC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase
CHEMBL1741201
 IC50 5.46 5.46 3457.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase IC50 = 3457.33 nM 5.46 PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... -

Data from ChEMBL 36 via Core Engine