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Compound Detail

CHEMBL1968928

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Oc1ccc(/C=N/N=C/c2ccc(O)c(O)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1968928
Phase Preclinical
Structure Type MOL
InChI Key KCTGBISRNNXGFG-BGPOSVGRSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
1.96
ALogP
6
HBA
4
HBD
105.6
PSA (Ų)
0.39
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 C14H12N2O4
MW 272.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.07

Activity Summary

IC50 5 meas. best 6.72
EC50 3 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.72 5.8525 190.7 4
Aspartyl aminopeptidase
CHEMBL1293263
 IC50 5.76 5.76 1750.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 4.56 4.56 27300.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 4.43 4.43 37400.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.17 4.17 68000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 190.74 nM 6.72 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Aspartyl aminopeptidase IC50 = 1750.0 nM 5.76 PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay fo... -
Unchecked IC50 = 2242.0 nM 5.65 PubChem BioAssay. Fluorescence-based biochemical primary high throughput dose re... -
Unchecked IC50 = 2990.0 nM 5.52 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Unchecked IC50 = 3010.0 nM 5.52 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Intestinal-type alkaline phosphatase EC50 = 27300.0 nM 4.56 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 37400.0 nM 4.43 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, germ cell type EC50 = 68000.0 nM 4.17 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine