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Compound Detail

CHEMBL3093241

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Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093241
Phase Preclinical
Structure Type MOL
InChI Key OAGXGJQRRLTTRC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

471.9
MW (Da)
0.65
ALogP
9
HBA
0
HBD
88.6
PSA (Ų)
0.56
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 C22H26ClN7O3
MW 471.95
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 2200.0 nM 5.66 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