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Compound Detail

CHEMBL3145067

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O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3145067
Phase Preclinical
Structure Type MOL
InChI Key ZQVWBWDSXXBVDK-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
2.71
ALogP
3
HBA
2
HBD
66.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N4O
MW 276.30
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.11

Activity Summary

EC50 5 meas. best 5.66
IC50 2 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.66 5.61 2210.0 2
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3
CHEMBL3112376
 IC50 5.14 5.14 7200.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 4.94 4.94 11500.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.82 4.82 15200.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 4.77 4.77 17100.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 4.43 4.43 36800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2210.0 nM 5.66 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked EC50 = 2730.0 nM 5.56 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 IC50 = 7200.0 nM 5.14 Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cyto... 24461353
Intestinal-type alkaline phosphatase EC50 = 11500.0 nM 4.94 PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a s... -
Alkaline phosphatase, germ cell type EC50 = 15200.0 nM 4.82 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 17100.0 nM 4.77 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -
Intestinal-type alkaline phosphatase IC50 = 36800.0 nM 4.43 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -

Literature References

PubMed DOI Target Context # Activities
24461353 10.1016/j.bmcl.2014.01.008 Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 1

Data from ChEMBL 36 via Core Engine