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Compound Detail

CHEMBL1698802

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CC(N=C1C=C(O)c2cccnc2C1=O)C(O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1698802
Phase Preclinical
Structure Type MOL
InChI Key LIMIJZWHZNGVBU-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
2.74
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.91
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 C18H16N2O3
MW 308.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.28

Activity Summary

IC50 8 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.71 5.535 1935.0 2
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.39 4.87 4030.0 2
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 5.26 5.26 5453.0 1
Hexokinase HKDC1
CHEMBL1741200
 IC50 4.73 4.425 18500.0 2
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.48 4.48 33200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1935.0 nM 5.71 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 4030.0 nM 5.39 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked IC50 = 4325.0 nM 5.36 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 5453.0 nM 5.26 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Hexokinase HKDC1 IC50 = 18500.0 nM 4.73 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 33200.0 nM 4.48 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 45100.0 nM 4.35 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Hexokinase HKDC1 IC50 = 75100.0 nM 4.12 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -

Data from ChEMBL 36 via Core Engine