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Compound Detail

CHEMBL1485442

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CC(=O)Oc1cc2cccc(OC(C)=O)c(=O)c2c(OC(C)=O)c1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1485442
Phase Preclinical
Structure Type MOL
InChI Key WOUHRAQHKSJPHH-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.3
MW (Da)
1.90
ALogP
9
HBA
0
HBD
122.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H16O9
MW 388.33
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.48

Activity Summary

IC50 5 meas. best 5.63
EC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zinc finger protein mex-5
CHEMBL1293319
 EC50 5.7 5.7 2014.0 1
Toll-like receptor 1/2
CHEMBL3885644
 IC50 5.63 5.63 2350.0 1
RNA-binding protein pos-1
CHEMBL1293304
 EC50 5.25 5.25 5598.0 1
Unchecked
CHEMBL612545
 EC50 4.83 4.83 14610.0 1
Unchecked
CHEMBL612545
 IC50 4.75 4.33 17690.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zinc finger protein mex-5 EC50 = 2014.0 nM 5.7 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Toll-like receptor 1/2 IC50 = 2350.0 nM 5.63 Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of ... -
RNA-binding protein pos-1 EC50 = 5598.0 nM 5.25 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Unchecked EC50 = 14610.0 nM 4.83 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 17690.0 nM 4.75 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 46740.0 nM 4.33 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 62770.0 nM 4.2 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 91640.0 nM 4.04 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -

Data from ChEMBL 36 via Core Engine