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Compound Detail

CHEMBL5286143

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COc1ccc([Se]CC(C)N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286143
Phase Preclinical
Structure Type MOL
InChI Key VXHHVGXCZBPIOY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
12
PK Parameters
14
Publications
0
Known Names

Molecular Properties

244.2
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H15NOSe
MW 244.20

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.92 5.92 1210.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.43 4.43 36800.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 21.4 uM Homo sapiens
Ka 100.0 uM Homo sapiens
Ka 66.8 uM Homo sapiens
Ka 8.7 uM Homo sapiens
Ka 20.3 uM Homo sapiens
Ka 25.8 uM Homo sapiens
Ka 46.4 uM Homo sapiens
Ka 23.3 uM Homo sapiens
Ka 73.2 uM Homo sapiens
Ka 68.8 uM Homo sapiens
Ka 60.4 uM Homo sapiens
Ka 8.7 uM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 1210.0 nM 5.92 Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoli... 36244185
Amine oxidase [flavin-containing] B IC50 = 36800.0 nM 4.43 Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoli... 36244185

Literature References

PubMed DOI Target Context # Activities
36244185 10.1016/j.ejmech.2022.114828 Carbonic anhydrase 1 1
36244185 10.1016/j.ejmech.2022.114828 Carbonic anhydrase 2 1
36244185 10.1016/j.ejmech.2022.114828 Carbonic anhydrase 3 1
36244185 10.1016/j.ejmech.2022.114828 Carbonic anhydrase 4 1
36244185 10.1016/j.ejmech.2022.114828 Carbonic anhydrase 5A, mitochondrial 1
36244185 10.1016/j.ejmech.2022.114828 Carbonic anhydrase 5B, mitochondrial 1
36244185 10.1016/j.ejmech.2022.114828 Carbonic anhydrase 6 1
36244185 10.1016/j.ejmech.2022.114828 Carbonic anhydrase 7 1
36244185 10.1016/j.ejmech.2022.114828 Carbonic anhydrase 9 1
36244185 10.1016/j.ejmech.2022.114828 Carbonic anhydrase 12 1
36244185 10.1016/j.ejmech.2022.114828 Carbonic anhydrase 13 1
36244185 10.1016/j.ejmech.2022.114828 Carbonic anhydrase 14 1
36244185 10.1016/j.ejmech.2022.114828 Amine oxidase [flavin-containing] A 1
36244185 10.1016/j.ejmech.2022.114828 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine