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Compound Detail

CHEMBL610508

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COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610508
Phase Preclinical
Structure Type MOL
InChI Key WBAWUASZGVESNJ-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.3
MW (Da)
2.60
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16O7
MW 344.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.85

Activity Summary

IC50 6 meas. best 5.74
EC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 5.74 5.635 1830.0 2
Phospholipase A-2-activating protein
CHEMBL6114
 IC50 5.52 5.52 3000.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.6 4.6 25300.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.54 4.54 29200.0 2
Leucine aminopeptidase
CHEMBL1293313
 IC50 4.45 4.45 35190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alkaline phosphatase, germ cell type IC50 = 1830.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ... -
Alkaline phosphatase, germ cell type IC50 = 2950.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ... -
Phospholipase A-2-activating protein IC50 = 3000.0 nM 5.52 Inhibition of PLAP by analogous luminescence assay 20031422
Alkaline phosphatase, germ cell type EC50 = 25300.0 nM 4.6 PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of ... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 29200.0 nM 4.54 Inhibition of TNAP by analogous luminescence assay 20031422
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 29200.0 nM 4.54 PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Ass... -
Leucine aminopeptidase IC50 = 35190.0 nM 4.45 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminop... -

Literature References

PubMed DOI Target Context # Activities
20031422 10.1016/j.bmc.2009.12.012 Phospholipase A-2-activating protein 1
20031422 10.1016/j.bmc.2009.12.012 Alkaline phosphatase, tissue-nonspecific isozyme 1
20031422 10.1016/j.bmc.2009.12.012 Unchecked 1

Data from ChEMBL 36 via Core Engine