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Compound Detail

CHEMBL1365833

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COc1cc2c(cc1OC)-c1cc(NCc3ccccn3)nc(=O)n1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1365833
Phase Preclinical
Structure Type MOL
InChI Key GDMHFHBNDVRFCG-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.49
ALogP
7
HBA
1
HBD
78.3
PSA (Ų)
0.75
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 C20H20N4O3
MW 364.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.91

Activity Summary

IC50 8 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.07 4.8217 8470.0 6
RNA-editing ligase 1, mitochondrial
CHEMBL4105928
 IC50 4.83 4.83 14741.0 1
Unchecked
CHEMBL612545
 IC50 4.4 4.4 39500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase HKDC1 IC50 = 8470.0 nM 5.07 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Hexokinase HKDC1 IC50 = 11700.0 nM 4.93 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... -
Hexokinase HKDC1 IC50 = 11700.0 nM 4.93 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... -
Hexokinase HKDC1 IC50 = 12100.0 nM 4.92 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... -
Hexokinase HKDC1 IC50 = 12400.0 nM 4.91 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... -
RNA-editing ligase 1, mitochondrial IC50 = 14741.0 nM 4.83 PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a... -
Unchecked IC50 = 39500.0 nM 4.4 PubChem BioAssay. Dose-response confirmation of inhibitors of cullin neddylation... -
Hexokinase HKDC1 IC50 = 67400.0 nM 4.17 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -

Data from ChEMBL 36 via Core Engine