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Compound Detail

CHEMBL4130319

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COc1cc2c(cc1OC)[C@@H]1[C@H](C)c3ccc(OC)c(OC)c3CN1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4130319
Phase Preclinical
Structure Type MOL
InChI Key VRSRXLJTYQVOHC-ASSNKEHSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
3.94
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO4
MW 369.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.05

Activity Summary

IC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.62 4.62 24090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 24090.0 nM 4.62 Inhibition of recombinant human MAO-B using benzylamine as substrate incubated f... 29925480

Literature References

PubMed DOI Target Context # Activities
29925480 10.1016/j.bmcl.2018.06.023 Amine oxidase [flavin-containing] B 2
29925480 10.1016/j.bmcl.2018.06.023 Amine oxidase [flavin-containing] A 2

Data from ChEMBL 36 via Core Engine