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

CHEMBL3093240

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
Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccccc3)CC2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093240
Phase Preclinical
Structure Type MOL
InChI Key JOGQAQJIYJZZIR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
-0.01
ALogP
9
HBA
0
HBD
88.6
PSA (Ų)
0.57
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 C22H27N7O3
MW 437.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.72

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 10000.0 nM 5.0 Inhibition of human MAO-B 24139167

Literature References

PubMed DOI Target Context # Activities
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2a 3
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A1 3
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] B 2
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] A 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A3 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2b 2

Data from ChEMBL 36 via Core Engine