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Compound Detail

CHEMBL406861

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COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL406861
Phase Preclinical
Structure Type MOL
InChI Key PSHLSUYKYJMBFH-RUDMXATFSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

288.7
MW (Da)
3.95
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.68
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 C16H13ClO3
MW 288.73
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.03

Activity Summary

IC50 7 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.36 7.6075 4.4 4
K562
CHEMBL385
 IC50 5.01 5.01 9700.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 4.97 4.92 10720.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 4.4 nM 8.36 Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production 19378991
Amine oxidase [flavin-containing] B IC50 = 4.4 nM 8.36 Inhibition of human MAO-B 26432037
Amine oxidase [flavin-containing] B IC50 = 4.467 nM 8.35 Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production 19378991
Amine oxidase [flavin-containing] B IC50 = 4365.16 nM 5.36 Inhibition of MAO-B (unknown origin) 24169316
K562 IC50 = 9700.0 nM 5.01 Antiproliferative activity against human K562 cells after 5 days by MTT assay 19837593
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 10720.0 nM 4.97 Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... 22112540
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 13510.0 nM 4.87 Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation... 22112540

Literature References

PubMed DOI Target Context # Activities
19378991 10.1021/jm801590u Amine oxidase [flavin-containing] B 4
22112540 10.1016/j.bmc.2011.10.074 Broad substrate specificity ATP-binding cassette transporter ABCG2 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
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
18293907 10.1021/jm0708331 K562 1
19378991 10.1021/jm801590u Unchecked 1
19837593 10.1016/j.bmc.2009.09.039 K562 1
22112540 10.1016/j.bmc.2011.10.074 ATP-dependent translocase ABCB1 1
22112540 10.1016/j.bmc.2011.10.074 Multidrug resistance-associated protein 1 1
26432037 10.1016/j.bmcl.2015.09.049 Amine oxidase [flavin-containing] B 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine