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Compound Detail

CHEMBL276076

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Cc1c(C)c2ccc(OCc3ccc(F)cc3)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276076
Phase Preclinical
Structure Type MOL
InChI Key QHRPUOKUBRYYKI-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
4.13
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.68
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 C18H15FO3
MW 298.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.65

Activity Summary

IC50 9 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 9.4 8.74 0.4 4
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.81 8.81 1.5 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 7.89 7.2367 13.0 3
Acetylcholinesterase
CHEMBL220
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 0.4 nM 9.4 In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain ho... -
Amine oxidase [flavin-containing] B IC50 = 1.549 nM 8.81 Inhibition of human supersomes MAOB 17034132
Amine oxidase [flavin-containing] B IC50 = 3.02 nM 8.52 Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] B IC50 = 3.02 nM 8.52 Inhibitory activity against monoamine oxidase B 11543689
Amine oxidase [flavin-containing] B IC50 = 3.02 nM 8.52 Inhibition of rat brain MAOB 17034132
Amine oxidase [flavin-containing] A IC50 = 13.0 nM 7.89 In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate. -
Amine oxidase [flavin-containing] A IC50 = 123.03 nM 6.91 Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] A IC50 = 123.03 nM 6.91 Inhibitory activity against monoamine oxidase A 11543689
Acetylcholinesterase IC50 = 3000.0 nM 5.52 Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrat... 29335210

Literature References

PubMed DOI Target Context # Activities
17034132 10.1021/jm060441e Amine oxidase [flavin-containing] B 2
- 10.1016/S0960-894X(01)80328-0 Amine oxidase [flavin-containing] A 1
- 10.1016/S0960-894X(01)80328-0 Amine oxidase [flavin-containing] B 1
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] A 1
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] B 1
11543689 10.1021/jm010894d Acetylcholinesterase 1
11543689 10.1021/jm010894d Amine oxidase [flavin-containing] A 1
11543689 10.1021/jm010894d Amine oxidase [flavin-containing] B 1
29335210 10.1016/j.ejmech.2018.01.003 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine