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Compound Detail

CHEMBL327209

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O=c1cc(-c2ccc(O)cc2)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327209
Phase Preclinical
Structure Type MOL
InChI Key SHGLJXBLXNNCTE-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

238.2
MW (Da)
3.17
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H10O3
MW 238.24
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 0.60

Activity Summary

IC50 9 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 6.52 6.52 304.0 1
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.1 6.1 788.0 2
Acetylcholinesterase
CHEMBL220
 IC50 5.82 5.82 1500.0 1
RAW264.7
CHEMBL612557
 IC50 5.42 4.87 3770.0 2
Neutrophil
CHEMBL613710
 IC50 4.39 4.39 40300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 304.0 nM 6.52 Inhibition of human BChE using acetylthiocholine iodide as substrate incubated f... 37127287
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 794.33 nM 6.1 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 788.0 nM 6.1 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Acetylcholinesterase IC50 = 1500.0 nM 5.82 Inhibition of human AChE using acetylthiocholine iodide as substrate incubated f... 37127287
RAW264.7 IC50 = 3770.0 nM 5.42 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 28408221
Neutrophil IC50 = 40300.0 nM 4.39 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
RAW264.7 IC50 = 48280.0 nM 4.32 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 28408221

Literature References

PubMed DOI Target Context # Activities
28408221 10.1016/j.bmcl.2017.03.057 RAW264.7 5
23871908 10.1016/j.ejmech.2013.06.019 Neutrophil 3
35576701 10.1016/j.ejmech.2022.114332 Cytochrome P450 2
25262941 10.1016/j.bmc.2014.08.038 Melanocortin receptor 4 2
25262941 10.1016/j.bmc.2014.08.038 Melanocortin receptor 3 2
25262941 10.1016/j.bmc.2014.08.038 Adrenocorticotropic hormone receptor 2
25262941 10.1016/j.bmc.2014.08.038 Melanocyte-stimulating hormone receptor 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase tankyrase-1 2
23871908 10.1016/j.ejmech.2013.06.019 ADMET 1
11170636 10.1021/jm0004190 Staphylococcus aureus 1
25262941 10.1016/j.bmc.2014.08.038 Neuromedin-U receptor 2 1
24368208 10.1016/j.ejmech.2013.11.030 Polyunsaturated fatty acid 5-lipoxygenase 1
8523407 10.1021/jm00025a011 Rattus norvegicus 1
1995903 10.1021/jm00106a047 Tyrosine-protein kinase Lck 1
21073191 10.1021/jm101206p BDNF/NT-3 growth factors receptor 1
21530273 10.1016/j.bmc.2011.04.010 Candida parapsilosis 1
469554 10.1021/np50001a002 CA-755 1
37127287 10.1021/acs.jmedchem.3c00541 Acetylcholinesterase 1
469554 10.1021/np50001a002 CCRF S-180 1
1479375 10.1021/np50089a001 Tyrosine-protein kinase Lck 1

Data from ChEMBL 36 via Core Engine