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Compound Detail

CHEMBL3604128

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C#CCN(C)c1nc2nc(CCC3CCN(Cc4ccccc4)CC3)ccc2c(-c2ccccc2)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604128
Phase Preclinical
Structure Type MOL
InChI Key RCIYNUSLUDQJLO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

499.7
MW (Da)
6.08
ALogP
5
HBA
0
HBD
56.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H33N5
MW 499.66
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.92

Activity Summary

Ki 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 32.0 nM 7.5 Inhibition of human MAOB 25915162

Literature References

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

Data from ChEMBL 36 via Core Engine