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Compound Detail

CHEMBL1710816

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COc1cc(N2C(=O)C=CC2=O)ccc1N1C(=O)C=CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1710816
Phase Preclinical
Structure Type MOL
InChI Key XNQDMRZDZGPNHW-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

298.2
MW (Da)
0.55
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.76
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 C15H10N2O5
MW 298.25
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.62

Activity Summary

IC50 7 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 5.8 5.8 1588.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.35 4.9467 4430.0 3
Toll-like receptor 9
CHEMBL5804
 IC50 5.2 5.2 6379.0 1
Beta Lactamase
CHEMBL1293246
 IC50 4.96 4.96 10979.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.24 4.24 57400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 1588.0 nM 5.8 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 4430.0 nM 5.35 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Toll-like receptor 9 IC50 = 6379.0 nM 5.2 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Beta Lactamase IC50 = 10979.0 nM 4.96 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 16500.0 nM 4.78 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 19500.0 nM 4.71 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 57400.0 nM 4.24 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -

Data from ChEMBL 36 via Core Engine