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Compound Detail

CHEMBL241617

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Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241617
Phase Preclinical
Structure Type MOL
InChI Key MAYNZVIQOHKUQO-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

359.8
MW (Da)
1.50
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClN5O2
MW 359.82
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.68

Activity Summary

Ki 2 meas. best 5.37
IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.66 6.66 218.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.37 5.255 4280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 218.0 nM 6.66 Inhibition of human MAO-B 24139167
Adenosine receptor A2a Ki = 4280.0 nM 5.37 Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane 17499511
Adenosine receptor A2a Ki = 7230.0 nM 5.14 Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum 24139167

Literature References

PubMed DOI Target Context # Activities
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A1 4
33062188 10.1021/acsmedchemlett.0c00208 N-arachidonyl glycine receptor 4
33062188 10.1021/acsmedchemlett.0c00208 G-protein coupled receptor 55 4
17499511 10.1016/j.bmc.2007.04.018 Adenosine receptor A1 2
17499511 10.1016/j.bmc.2007.04.018 Adenosine receptor A2a 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 Amine oxidase [flavin-containing] B 1
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine