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Compound Detail

CHEMBL239232

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Cn1c(=O)c2c(nc3n2CCCN3CCc2c[nH]c3ccccc23)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239232
Phase Preclinical
Structure Type MOL
InChI Key PUJKERUFRDZALE-UHFFFAOYSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
1.37
ALogP
7
HBA
1
HBD
80.8
PSA (Ų)
0.58
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 C20H22N6O2
MW 378.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.20

Activity Summary

Ki 4 meas. best 6.48
EC50 3 meas. best 6.25
IC50 1 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 6.48 6.48 330.0 1
N-arachidonyl glycine receptor
CHEMBL2384898
 EC50 6.25 6.25 562.0 2
N-arachidonyl glycine receptor
CHEMBL2384898
 IC50 6.03 6.03 944.0 1
N-arachidonyl glycine receptor
CHEMBL6066225
 EC50 5.75 5.75 1780.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.34 5.34 4560.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 5.0 5.0 10000.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 330.0 nM 6.48 Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... 17827019
N-arachidonyl glycine receptor EC50 = 562.0 nM 6.25 Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells ... 33062188
N-arachidonyl glycine receptor EC50 = 562.0 nM 6.25 Agonist activity at human GPR18 expressed in CHO cells assessed as activation by... 38885438
N-arachidonyl glycine receptor IC50 = 944.0 nM 6.03 Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells ... 33062188
N-arachidonyl glycine receptor EC50 = 1780.0 nM 5.75 Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by... 38885438
Adenosine receptor A2a Ki = 4560.0 nM 5.34 Displacement of [3H]MSX2 from human adenosine A2A receptor expressed in CHO cell... 17827019
Adenosine receptor A2b Ki = 10000.0 nM 5.0 Displacement of [3H]ZM-241385 from human adenosine A2B receptor expressed in CHO... 17827019
Adenosine receptor A1 Ki = 25000.0 nM 4.6 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 10
33062188 10.1021/acsmedchemlett.0c00208 G-protein coupled receptor 55 4
38885438 10.1021/acs.jmedchem.3c02423 N-arachidonyl glycine receptor 4
17827019 10.1016/j.bmc.2007.07.051 Adenosine receptor A2a 3
17827019 10.1016/j.bmc.2007.07.051 Adenosine receptor A1 3
17827019 10.1016/j.bmc.2007.07.051 Adenosine receptor A2b 2
17827019 10.1016/j.bmc.2007.07.051 Adenosine receptor A3 2
33062188 10.1021/acsmedchemlett.0c00208 Cannabinoid receptor 1 1
33062188 10.1021/acsmedchemlett.0c00208 Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine