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Compound Detail

CHEMBL4572140

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COc1cc(C2=NN(C(=O)Oc3ccccc3)C(c3ccc(O)c(OC)c3)C2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4572140
Phase Preclinical
Structure Type MOL
InChI Key CYRQHRFOLPQMIP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
4.47
ALogP
7
HBA
2
HBD
100.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O6
MW 434.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.41

Activity Summary

Ki 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A Ki = 140.0 nM 6.85 Inhibition of human MAOA 30774851

Literature References

PubMed DOI Target Context # Activities
30774851 10.1039/C8MD00446C Unchecked 1
30774851 10.1039/C8MD00446C Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine