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Compound Detail

CHEMBL397987

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C[C@H](NCc1ccc(OCc2ccc(Cl)cc2)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397987
Phase Preclinical
Structure Type MOL
InChI Key JAJNPDROJVQSPW-LBPRGKRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

318.8
MW (Da)
2.88
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19ClN2O2
MW 318.80
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 2200.0 nM 5.66 Inhibition of rat brain mitochondria MAOB by radioenzymatic assay 17824599

Literature References

PubMed DOI Target Context # Activities
17824599 10.1021/jm070725e Amine oxidase [flavin-containing] A 1
17824599 10.1021/jm070725e Amine oxidase [flavin-containing] B 1
17824599 10.1021/jm070725e Unchecked 1

Data from ChEMBL 36 via Core Engine