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Compound Detail

CHEMBL239230

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Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)cc2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239230
Phase Preclinical
Structure Type MOL
InChI Key GUWZKQIAKKOUNB-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

373.8
MW (Da)
1.54
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.70
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 C18H20ClN5O2
MW 373.84
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.51

Activity Summary

Ki 5 meas. best 6.32
IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 6.32 6.305 480.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.21 6.21 624.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.52 5.355 3030.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.25 5.25 5610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 480.0 nM 6.32 Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... 17827019
Adenosine receptor A2a Ki = 515.0 nM 6.29 Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum 24139167
Amine oxidase [flavin-containing] B IC50 = 624.0 nM 6.21 Inhibition of human MAO-B 24139167
Adenosine receptor A1 Ki = 3030.0 nM 5.52 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex 24139167
Adenosine receptor A2a Ki = 5610.0 nM 5.25 Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cel... 24139167
Adenosine receptor A1 Ki = 6470.0 nM 5.19 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... 17827019

Literature References

PubMed DOI Target Context # Activities
33062188 10.1021/acsmedchemlett.0c00208 N-arachidonyl glycine receptor 4
33062188 10.1021/acsmedchemlett.0c00208 G-protein coupled receptor 55 4
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
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A1 2
17827019 10.1016/j.bmc.2007.07.051 Adenosine receptor A1 1
17827019 10.1016/j.bmc.2007.07.051 Adenosine receptor A2a 1
17827019 10.1016/j.bmc.2007.07.051 Adenosine receptor A3 1
17827019 10.1016/j.bmc.2007.07.051 Mus musculus 1
17827019 10.1016/j.bmc.2007.07.051 Adenosine receptor A2b 1
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine