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Compound Detail

CHEMBL241862

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COc1ccc(/C=C/C(=O)c2ccccc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241862
Phase Preclinical
Structure Type MOL
InChI Key NXBNYUSXDBHELA-DHZHZOJOSA-N
11
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
3.30
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.67
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 C16H14O3
MW 254.28
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.21

Activity Summary

IC50 14 meas. best 5.89
Ki 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.89 5.89 1300.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.41 5.41 3930.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.22 5.22 6000.0 1
Shiga toxin subunit A
CHEMBL3879822
 Ki 5.0 5.0 9930.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.97 4.97 10600.0 1
Caspase-3
CHEMBL2334
 IC50 4.64 4.64 23100.0 1
ADMET
CHEMBL612558
 IC50 4.62 4.62 23700.0 1
ATP-diphosphohydrolase 1
CHEMBL4879549
 IC50 4.51 4.51 30620.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.31 4.2767 48700.0 3
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.27 4.27 53200.0 1
TK-10
CHEMBL614056
 IC50 4.17 4.17 67000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 1300.0 nM 5.89 Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cell... 36921526
Sentrin-specific protease 7 IC50 = 3930.0 nM 5.41 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 6 IC50 = 6000.0 nM 5.22 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Shiga toxin subunit A Ki = 9930.0 nM 5.0 Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as chan... 27933947
Sentrin-specific protease 8 IC50 = 10600.0 nM 4.97 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 23100.0 nM 4.64 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
ADMET IC50 = 23700.0 nM 4.62 Growth inhibition of HK2 cells by sulforhodamine assay 17383189
ATP-diphosphohydrolase 1 IC50 = 30620.0 nM 4.51 Inhibition of Schistosoma mansoni ATPDase1 incubated for 30 mins 33479649
NON-PROTEIN TARGET IC50 = 48700.0 nM 4.31 Cytotoxicity against human HL60 cells by MTT assay 25091929
NON-PROTEIN TARGET IC50 = 50200.0 nM 4.3 Cytotoxicity against human NALM6 cells by MTT assay 25091929
Amine oxidase [flavin-containing] A IC50 = 53200.0 nM 4.27 Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cell... 36921526
NON-PROTEIN TARGET IC50 = 60500.0 nM 4.22 Cytotoxicity against human WM115 cells by MTT assay 25091929
TK-10 IC50 = 67000.0 nM 4.17 Growth inhibition of TK10 cells by sulforhodamine assay 17383189

Literature References

PubMed DOI Target Context # Activities
20639112 10.1016/j.bmc.2010.05.033 Rattus norvegicus 8
36921526 10.1016/j.ejmech.2023.115253 BV-2 5
19853459 10.1016/j.bmc.2009.10.002 Radical scavenging activity 4
25091929 10.1016/j.bmcl.2014.07.027 NON-PROTEIN TARGET 3
19853459 10.1016/j.bmc.2009.10.002 NON-PROTEIN TARGET 3
24565968 10.1016/j.bmc.2014.01.058 NON-PROTEIN TARGET 2
17383189 10.1016/j.bmc.2007.03.031 TK-10 2
22727643 10.1016/j.bmcl.2012.05.112 Staphylococcus aureus 2
27933947 10.1021/acs.jmedchem.6b01517 Shiga toxin subunit A 2
33006891 10.1021/acs.jnatprod.0c00728 Unchecked 2
22112540 10.1016/j.bmc.2011.10.074 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
36921526 10.1016/j.ejmech.2023.115253 PC-12 2
17383189 10.1016/j.bmc.2007.03.031 HT-29 2
17383189 10.1016/j.bmc.2007.03.031 MCF7 2
20639112 10.1016/j.bmc.2010.05.033 HT-29 1
20639112 10.1016/j.bmc.2010.05.033 MCF7 1
36921526 10.1016/j.ejmech.2023.115253 No relevant target 1
19853459 10.1016/j.bmc.2009.10.002 No relevant target 1
19233646 10.1016/j.bmcl.2009.02.001 RAW264.7 1
22112540 10.1016/j.bmc.2011.10.074 Multidrug resistance-associated protein 1 1

Data from ChEMBL 36 via Core Engine