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Compound Detail

CHEMBL142582

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Cc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142582
Phase Preclinical
Structure Type MOL
InChI Key BPAHELUFQXKRPY-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
3.90
ALogP
5
HBA
0
HBD
82.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO5
MW 325.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.70

Activity Summary

IC50 4 meas. best 8.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.95 8.95 1.1 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 8.07 8.07 8.5 2
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 6.08 6.08 831.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 1.122 nM 8.95 Inhibition of human supersomes MAOB 17034132
Amine oxidase [flavin-containing] B IC50 = 8.511 nM 8.07 Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] B IC50 = 8.511 nM 8.07 Inhibition of rat brain MAOB 17034132
Amine oxidase [flavin-containing] A IC50 = 831.76 nM 6.08 Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10% 11123983

Literature References

PubMed DOI Target Context # Activities
17034132 10.1021/jm060441e Amine oxidase [flavin-containing] B 2
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] A 1
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine