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Compound Detail

CHEMBL5278584

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Cc1ccc([Se]CC(C)N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278584
Phase Preclinical
Structure Type MOL
InChI Key YFICDVBSMFGDEN-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
12
PK Parameters
15
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H15NSe
MW 228.20

Activity Summary

IC50 2 meas. best 5.69
Ki 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.69 5.69 2030.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 4.98 4.98 10400.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.44 4.44 36500.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 5.2 uM Homo sapiens
Ka 100.0 uM Homo sapiens
Ka 20.3 uM Homo sapiens
Ka 2.2 uM Homo sapiens
Ka 9.1 uM Homo sapiens
Ka 15.7 uM Homo sapiens
Ka 30.5 uM Homo sapiens
Ka 10.4 uM Homo sapiens
Ka 82.5 uM Homo sapiens
Ka 89.7 uM Homo sapiens
Ka 68.6 uM Homo sapiens
Ka 8.3 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 = 2030.0 nM 5.69 Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoli... 36244185
Carbonic anhydrase 7 Ki = 10400.0 nM 4.98 Inhibition of human carbonic anhydrase 7 assessed as inhibition constant by a st... 34217061
Amine oxidase [flavin-containing] B IC50 = 36500.0 nM 4.44 Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoli... 36244185

Literature References

PubMed DOI Target Context # Activities
34217061 10.1016/j.ejmech.2021.113621 Carbonic anhydrase 7 1
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