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Compound Detail

CHEMBL3190268

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O=C(N/N=C/c1ccc(O)cc1O)C(=O)N/N=C/c1ccc(O)cc1O

Basic Information

ChEMBL ID CHEMBL3190268
Phase Preclinical
Structure Type MOL
InChI Key IDNCTMMAWXJSJE-ZEELXFFVSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

358.3
MW (Da)
0.11
ALogP
8
HBA
6
HBD
163.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N4O6
MW 358.31
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.42

Activity Summary

IC50 8 meas. best 6.75
EC50 4 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 6.75 5.52 176.9 2
Intestinal-type alkaline phosphatase
CHEMBL3151
IC50 6.22 5.76 604.0 2
Eukaryotic translation initiation factor 4H
CHEMBL1293274
IC50 5.64 5.64 2310.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
EC50 5.24 5.24 5730.0 1
Unchecked
CHEMBL612545
EC50 5.16 5.04 6900.0 2
Intestinal-type alkaline phosphatase
CHEMBL5573
EC50 5.12 5.12 7620.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
IC50 4.42 4.42 38100.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
IC50 4.29 4.29 51300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 176.9 nM 6.75 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Intestinal-type alkaline phosphatase IC50 = 604.0 nM 6.22 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Eukaryotic translation initiation factor 4H IC50 = 2310.0 nM 5.64 PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... -
Intestinal-type alkaline phosphatase IC50 = 5040.0 nM 5.3 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -
Alkaline phosphatase, germ cell type EC50 = 5730.0 nM 5.24 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -
Unchecked EC50 = 6900.0 nM 5.16 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Intestinal-type alkaline phosphatase EC50 = 7620.0 nM 5.12 PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a s... -
Unchecked EC50 = 11950.0 nM 4.92 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 38100.0 nM 4.42 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Unchecked IC50 = 51030.0 nM 4.29 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Intestinal-type alkaline phosphatase IC50 = 51300.0 nM 4.29 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine