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Compound Detail

CHEMBL139679

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O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139679
Phase Preclinical
Structure Type MOL
InChI Key AQASVHPTJNWRJB-FPYGCLRLSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

274.7
MW (Da)
3.65
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11ClO3
MW 274.70
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.29

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.3 7.2933 5.0 3
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.31 5.305 4897.8 2
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 5.22 5.21 6070.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.91 4.91 12300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 5.012 nM 8.3 Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production 19378991
Amine oxidase [flavin-containing] B IC50 = 5.1 nM 8.29 Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production 19378991
Amine oxidase [flavin-containing] A IC50 = 4897.79 nM 5.31 Inhibition of human recombinant MAO-A assessed as hydrogen peroxide production 19378991
Amine oxidase [flavin-containing] A IC50 = 4950.0 nM 5.3 Inhibition of human recombinant MAO-A assessed as hydrogen peroxide production 19378991
Amine oxidase [flavin-containing] B IC50 = 5128.61 nM 5.29 Inhibition of MAO-B (unknown origin) 24169316
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 6070.0 nM 5.22 Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation... 22112540
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 6370.0 nM 5.2 Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... 22112540
Plasmodium falciparum IC50 = 12300.0 nM 4.91 Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 11728189
Plasmodium falciparum IC50 = 12300.0 nM 4.91 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 by ... 17112640

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-009-9202-z Mus musculus 8
- 10.1007/s00044-012-0413-3 NON-PROTEIN TARGET 4
19378991 10.1021/jm801590u Amine oxidase [flavin-containing] B 4
19378991 10.1021/jm801590u Amine oxidase [flavin-containing] A 3
11728189 10.1021/jm0101747 Mus musculus 2
24169316 10.1016/j.bmc.2013.10.004 Amine oxidase [flavin-containing] B 2
- 10.1007/s00044-012-0413-3 Radical scavenging activity 2
22112540 10.1016/j.bmc.2011.10.074 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
22177409 10.1016/j.bmc.2011.11.042 NCI-H460 1
22177409 10.1016/j.bmc.2011.11.042 NON-PROTEIN TARGET 1
22177409 10.1016/j.bmc.2011.11.042 MCF7 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
19378991 10.1021/jm801590u Unchecked 1
17112640 10.1016/j.ejmech.2006.09.019 Plasmodium falciparum 1
11728189 10.1021/jm0101747 Unchecked 1
11728189 10.1021/jm0101747 Plasmodium falciparum 1
25638569 10.1016/j.ejmech.2015.01.051 Aldo-keto reductase family 1 member B1 1
25638569 10.1016/j.ejmech.2015.01.051 Unchecked 1
32122738 10.1016/j.bmcl.2020.127058 HT-22 1

Data from ChEMBL 36 via Core Engine