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Compound Detail

CHEMBL2391742

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O=C1OCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391742
Phase Preclinical
Structure Type MOL
InChI Key HSTJKFDGUZMVEG-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

308.2
MW (Da)
3.95
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11F3O3
MW 308.25
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.42

Activity Summary

IC50 4 meas. best 8.85
Ki 3 meas. best 9.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 9.34 9.2367 0.5 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.85 8.85 1.4 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.52 6.52 303.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 0.46 nM 9.34 Competitive inhibition of human recombinant monoamine oxidase-B using kynuramine... 23374869
Amine oxidase [flavin-containing] B Ki = 0.6 nM 9.22 Competitive inhibition of human recombinant monoamine oxidase-B using kynuramine... 23374869
Amine oxidase [flavin-containing] B Ki = 0.7 nM 9.15 Competitive inhibition of human recombinant monoamine oxidase-B using kynuramine... 23374869
Amine oxidase [flavin-containing] B IC50 = 1.4 nM 8.85 Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conve... 23374869
Amine oxidase [flavin-containing] B IC50 = 1.4 nM 8.85 Inhibition of MAOB (unknown origin) -
Amine oxidase [flavin-containing] A IC50 = 304.0 nM 6.52 Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conve... 23374869
Amine oxidase [flavin-containing] A IC50 = 303.0 nM 6.52 Inhibition of MAOA (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
23374869 10.1016/j.bmcl.2013.01.003 Amine oxidase [flavin-containing] B 7
23374869 10.1016/j.bmcl.2013.01.003 Amine oxidase [flavin-containing] A 2
23374869 10.1016/j.bmcl.2013.01.003 Unchecked 1
- 10.1039/C5MD00357A Amine oxidase [flavin-containing] B 1
- 10.1039/C5MD00357A Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine