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Compound Detail

CHEMBL2006611

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Cc1nonc1C(=O)N/N=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2006611
Phase Preclinical
Structure Type MOL
InChI Key VDMQGTBBADQMCO-LFYBBSHMSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

262.2
MW (Da)
0.55
ALogP
7
HBA
3
HBD
120.8
PSA (Ų)
0.42
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 C11H10N4O4
MW 262.23
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.39

Activity Summary

IC50 5 meas. best 5.67
EC50 2 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.06 6.06 868.0 1
Unchecked
CHEMBL612545
 IC50 5.67 5.67 2130.0 1
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 5.37 5.37 4263.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 5.0 5.0 9920.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 4.85 4.85 14000.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.78 4.78 16800.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 868.0 nM 6.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 2130.0 nM 5.67 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Luciferin 4-monooxygenase EC50 = 4263.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Intestinal-type alkaline phosphatase IC50 = 9920.0 nM 5.0 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Intestinal-type alkaline phosphatase IC50 = 14000.0 nM 4.85 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 16800.0 nM 4.78 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Alkaline phosphatase, germ cell type IC50 = 18000.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine