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Compound Detail

CHEMBL5286089

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CC(N)CSc1ccccc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286089
Phase Preclinical
Structure Type MOL
InChI Key XMESUEMHHXBQHT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
12
PK Parameters
14
Publications
0
Known Names

Molecular Properties

246.2
MW (Da)
2.89
ALogP
2
HBA
1
HBD
26.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12BrNS
MW 246.17
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.14 6.14 724.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.19 4.19 64800.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 9.5 uM Homo sapiens
Ka 100.0 uM Homo sapiens
Ka 70.8 uM Homo sapiens
Ka 2.4 uM Homo sapiens
Ka 13.3 uM Homo sapiens
Ka 12.8 uM Homo sapiens
Ka 55.9 uM Homo sapiens
Ka 23.2 uM Homo sapiens
Ka 56.6 uM Homo sapiens
Ka 46.7 uM Homo sapiens
Ka 90.9 uM Homo sapiens
Ka 3.6 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 = 724.0 nM 6.14 Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoli... 36244185
Amine oxidase [flavin-containing] B IC50 = 64800.0 nM 4.19 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