Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3291021

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C#CCN(C)Cc1ccc(O)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3291021
Phase Preclinical
Structure Type MOL
InChI Key FQFLPZZATVCNLA-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

226.3
MW (Da)
2.01
ALogP
3
HBA
1
HBD
36.4
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 C14H14N2O
MW 226.28
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.91

Activity Summary

IC50 12 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 7.43 6.0775 37.0 4
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.24 6.3225 57.0 4
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 7.24 7.24 57.0 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 5.82 5.82 1500.0 1
Beta-secretase 1
CHEMBL4822
 IC50 5.8 5.8 1600.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 37.0 nM 7.43 Inhibition Assay: MAO-A and MAO-B activity was measured using radioactive substr... -
Amine oxidase [flavin-containing] A IC50 = 37.0 nM 7.43 Inhibition Assay: MAO-A and MAO-B activity was measured using radioactive substr... -
Amine oxidase [flavin-containing] A IC50 = 57.0 nM 7.24 Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincu... 24813882
Amine oxidase [flavin-containing] B IC50 = 57.0 nM 7.24 Inhibition Assay: MAO-A and MAO-B activity was measured using radioactive substr... -
Amine oxidase [flavin-containing] B IC50 = 57.0 nM 7.24 Inhibition Assay: MAO-A and MAO-B activity was measured using radioactive substr... -
Amine oxidase [flavin-containing] B IC50 = 1500.0 nM 5.82 Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as subs... 24813882
Amine oxidase [flavin-containing] B IC50 = 1500.0 nM 5.82 Mixed type inhibition of MAOB (unknown origin) 31103902
Beta-secretase 1 IC50 = 1600.0 nM 5.8 Irreversible inhibition of BACE-1 (unknown origin) 31103902
Acetylcholinesterase IC50 = 1800.0 nM 5.75 Irreversible inhibition of AChE (unknown origin) 31103902
Amine oxidase [flavin-containing] A IC50 = 6200.0 nM 5.21 Irreversible inhibition of MAOA (unknown origin) 31103902
Amine oxidase [flavin-containing] B IC50 = 10200.0 nM 4.99 Irreversible inhibition of MAOB (unknown origin) 31103902
Amine oxidase [flavin-containing] A IC50 = 57000.0 nM 4.24 Mixed type inhibition of MAOA (unknown origin) 31103902

Literature References

PubMed DOI Target Context # Activities
24813882 10.1016/j.ejmech.2014.04.078 ADMET 3
31103902 10.1016/j.ejmech.2019.05.020 Amine oxidase [flavin-containing] A 2
31103902 10.1016/j.ejmech.2019.05.020 Amine oxidase [flavin-containing] B 2
24813882 10.1016/j.ejmech.2014.04.078 Unchecked 1
24813882 10.1016/j.ejmech.2014.04.078 Amine oxidase [flavin-containing] A 1
24813882 10.1016/j.ejmech.2014.04.078 Amine oxidase [flavin-containing] B 1
24813882 10.1016/j.ejmech.2014.04.078 Caco-2 1
24813882 10.1016/j.ejmech.2014.04.078 MDCK 1
24813882 10.1016/j.ejmech.2014.04.078 Acetylcholinesterase 1
31103902 10.1016/j.ejmech.2019.05.020 Acetylcholinesterase 1
31103902 10.1016/j.ejmech.2019.05.020 Beta-secretase 1 1
27372371 10.1016/j.ejmech.2016.06.017 Mus musculus 1

Data from ChEMBL 36 via Core Engine