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Compound Detail

CHEMBL5281498

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Cc1cccc(C)c1[Se]CC(C)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5281498
Phase Preclinical
Structure Type MOL
InChI Key ODELKMGNTMYKNY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
12
PK Parameters
14
Publications
0
Known Names

Molecular Properties

242.2
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17NSe
MW 242.22

Activity Summary

IC50 2 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.78 5.78 1680.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.55 5.55 2790.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 6.0 uM Homo sapiens
Ka 100.0 uM Homo sapiens
Ka 90.8 uM Homo sapiens
Ka 9.5 uM Homo sapiens
Ka 20.9 uM Homo sapiens
Ka 22.7 uM Homo sapiens
Ka 31.4 uM Homo sapiens
Ka 21.4 uM Homo sapiens
Ka 81.2 uM Homo sapiens
Ka 78.2 uM Homo sapiens
Ka 83.3 uM Homo sapiens
Ka 1.1 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 = 1680.0 nM 5.78 Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoli... 36244185
Amine oxidase [flavin-containing] B IC50 = 2790.0 nM 5.55 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