Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL241861

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241861
Phase Preclinical
Structure Type MOL
InChI Key ZKBILMWSVPPRAT-JXMROGBWSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

258.7
MW (Da)
3.94
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H11ClO2
MW 258.70
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.07

Activity Summary

IC50 12 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.8 5.895 160.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.08 4.8067 8300.0 3
HCT-116
CHEMBL394
 IC50 4.68 4.68 20900.0 1
HT-29
CHEMBL384
 IC50 4.35 4.35 45000.0 1
Unchecked
CHEMBL612545
 IC50 4.25 4.25 56000.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.1 4.1 78800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 160.0 nM 6.8 Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production 19378991
NON-PROTEIN TARGET IC50 = 8300.0 nM 5.08 Cytotoxicity against human HL60 cells by MTT assay 25091929
NON-PROTEIN TARGET IC50 = 9300.0 nM 5.03 Cytotoxicity against human NALM6 cells by MTT assay 25091929
Amine oxidase [flavin-containing] B IC50 = 10300.0 nM 4.99 Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cell... 36921526
HCT-116 IC50 = 20900.0 nM 4.68 Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... 23771043
HT-29 IC50 = 45000.0 nM 4.35 Growth inhibition of HT29 cells by sulforhodamine assay 17383189
NON-PROTEIN TARGET IC50 = 48900.0 nM 4.31 Cytotoxicity against human WM115 cells by MTT assay 25091929
Unchecked IC50 = 56000.0 nM 4.25 Inhibition of soybean 5-lipoxygenase by UV-absorbance based enzyme assay 19853459
Amine oxidase [flavin-containing] A IC50 = 78800.0 nM 4.1 Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cell... 36921526

Literature References

PubMed DOI Target Context # Activities
22743086 10.1016/j.bmc.2012.05.062 MDCK 4
20639112 10.1016/j.bmc.2010.05.033 Rattus norvegicus 4
19853459 10.1016/j.bmc.2009.10.002 Radical scavenging activity 4
23771043 10.1016/j.ejmech.2013.04.064 HCT-116 3
25091929 10.1016/j.bmcl.2014.07.027 NON-PROTEIN TARGET 3
19853459 10.1016/j.bmc.2009.10.002 NON-PROTEIN TARGET 3
- 10.1007/s00044-010-9305-6 Culex quinquefasciatus 2
17383189 10.1016/j.bmc.2007.03.031 TK-10 2
22727643 10.1016/j.bmcl.2012.05.112 Staphylococcus aureus 2
24169316 10.1016/j.bmc.2013.10.004 Amine oxidase [flavin-containing] B 2
17383189 10.1016/j.bmc.2007.03.031 HT-29 2
17383189 10.1016/j.bmc.2007.03.031 MCF7 2
19378991 10.1021/jm801590u Unchecked 1
19853459 10.1016/j.bmc.2009.10.002 Unchecked 1
19853459 10.1016/j.bmc.2009.10.002 No relevant target 1
36921526 10.1016/j.ejmech.2023.115253 No relevant target 1
19378991 10.1021/jm801590u Amine oxidase [flavin-containing] B 1
20639112 10.1016/j.bmc.2010.05.033 HT-29 1
19233646 10.1016/j.bmcl.2009.02.001 RAW264.7 1
19233646 10.1016/j.bmcl.2009.02.001 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine