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Compound Detail

CHEMBL2003964

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C/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2003964
Phase Preclinical
Structure Type MOL
InChI Key UNEUVJKBKMVWKT-ASFOJOQISA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
2.63
ALogP
7
HBA
2
HBD
83.2
PSA (Ų)
0.58
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 C15H13N3O3S
MW 315.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.18

Activity Summary

IC50 6 meas. best 5.77
EC50 2 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.91 5.91 1230.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 IC50 5.45 5.2367 3560.0 3
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 4.87 4.87 13400.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.53 4.53 29700.0 1
H4
CHEMBL1075452
 EC50 4.15 4.15 70241.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1230.0 nM 5.91 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Intestinal-type alkaline phosphatase IC50 = 1700.0 nM 5.77 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Unchecked IC50 = 3560.0 nM 5.45 PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... -
Unchecked IC50 = 6810.0 nM 5.17 PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... -
Unchecked IC50 = 8200.0 nM 5.09 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Intestinal-type alkaline phosphatase IC50 = 13400.0 nM 4.87 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 29700.0 nM 4.53 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
H4 EC50 = 70241.0 nM 4.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine