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Compound Detail

CHEMBL3604127

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C#CN(C)Cc1ccc(C(=O)NC2CC(C)(C)N([O])C(C)(C)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604127
Phase Preclinical
Structure Type MOL
InChI Key WSXBNYIUGXVDHZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.5
MW (Da)
2.81
ALogP
3
HBA
1
HBD
55.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N3O2
MW 342.46
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.60

Activity Summary

Ki 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 22000.0 nM 4.66 Inhibition of human MAOB 25915162

Literature References

PubMed DOI Target Context # Activities
25915162 10.1021/jm501690r Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine