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Compound Detail

CHEMBL3093326

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CCn1c(=O)c2c(nc3n2CCCN3c2ccc(O)cc2)n(CC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093326
Phase Preclinical
Structure Type MOL
InChI Key QXTXSAISAPWLPF-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
1.65
ALogP
8
HBA
1
HBD
85.3
PSA (Ų)
0.77
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 C18H21N5O3
MW 355.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.37

Activity Summary

Ki 2 meas. best 6.05
IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 6.05 6.05 893.0 2
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
Adenosine receptor A2a Ki = 900.0 nM 6.05 Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum 24139167
Adenosine receptor A2a Ki = 893.0 nM 6.05 Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membr... 27485602
Amine oxidase [flavin-containing] B IC50 = 10000.0 nM 5.0 Inhibition of human MAO-B 24139167

Literature References

PubMed DOI Target Context # Activities
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A1 4
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2a 4
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2b 4
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A3 4
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
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2a 2

Data from ChEMBL 36 via Core Engine