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Compound Detail

CHEMBL3193098

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O=c1c2ccccc2nc(N/N=C/c2c(O)ccc3ccccc23)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3193098
Phase Preclinical
Structure Type MOL
InChI Key CJYCDMVJYJXMEA-RGVLZGJSSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.94
ALogP
7
HBA
3
HBD
99.7
PSA (Ų)
0.30
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 C19H14N4O3
MW 346.35
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.76

Activity Summary

EC50 9 meas. best 6.67
IC50 5 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.67 6.1975 212.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.62 5.34 238.0 3
Unchecked
CHEMBL612545
 IC50 5.33 4.84 4680.0 4
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 4.87 4.87 13600.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.45 4.45 35200.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 4.12 4.12 75300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 212.0 nM 6.67 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 238.0 nM 6.62 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 601.0 nM 6.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 990.0 nM 6.0 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 1265.0 nM 5.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 4680.0 nM 5.33 PubChem BioAssay. Dose Response confirmation of small molecule inhibitors origin... -
Intestinal-type alkaline phosphatase EC50 = 13600.0 nM 4.87 PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a s... -
Unchecked IC50 = 16230.0 nM 4.79 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
ATP-dependent molecular chaperone HSP82 EC50 = 18060.0 nM 4.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
ATP-dependent molecular chaperone HSP82 EC50 = 21782.0 nM 4.66 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked IC50 = 22954.0 nM 4.64 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 24860.0 nM 4.6 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Alkaline phosphatase, germ cell type EC50 = 35200.0 nM 4.45 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -
Intestinal-type alkaline phosphatase IC50 = 75300.0 nM 4.12 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -

Data from ChEMBL 36 via Core Engine