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Compound Detail

CHEMBL413079

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C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCO)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL413079
Phase Preclinical
Structure Type MOL
InChI Key FWLDDFYHEQMIGG-MDZDMXLPSA-N
5
Targets
18
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
1.09
ALogP
8
HBA
1
HBD
91.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O4
MW 394.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.98

Activity Summary

Ki 18 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.3 8.165 5.0 4
Adenosine receptor A2a
CHEMBL302
 Ki 8.3 8.14 5.0 5
Adenosine receptor A1
CHEMBL318
 Ki 6.05 6.05 900.0 5
Adenosine receptor A1
CHEMBL226
 Ki 5.6 5.6 2500.0 3
Adenosine receptor A2b
CHEMBL255
 Ki 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 5.0 nM 8.3 Inhibition of rat recombinant adenosine receptor A2a 24164628
Adenosine receptor A2a Ki = 5.0 nM 8.3 Binding affinity against human adenosine A2A receptor using [3H]CGS-21680 (95% c... 10669571
Adenosine receptor A2a Ki = 5.38 nM 8.27 Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cel... 24139167
Adenosine receptor A2a Ki = 5.38 nM 8.27 Binding affinity to human adenosine A2A receptor 24139167
Adenosine receptor A2a Ki = 8.0 nM 8.1 Binding affinity against adenosine A2A receptor of rat brain striatal membranes ... 10669571
Adenosine receptor A2a Ki = 8.0 nM 8.1 Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal m... 21664729
Adenosine receptor A2a Ki = 8.04 nM 8.1 Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum 24139167
Adenosine receptor A2a Ki = 8.04 nM 8.1 Binding affinity to rat adenosine A2A receptor 24139167
Adenosine receptor A2a Ki = 15.0 nM 7.82 Binding affinity against human post-mortem brain adenosine A2A receptor using nu... 10669571
Adenosine receptor A1 Ki = 900.0 nM 6.05 Binding affinity against adenosine A1 receptor of rat brain cortical membranes u... 10669571
Adenosine receptor A1 Ki = 900.0 nM 6.05 Inhibition of rat recombinant adenosine A1 receptor 24164628
Adenosine receptor A1 Ki = 900.0 nM 6.05 Binding affinity to rat adenosine A1 receptor 24139167
Adenosine receptor A1 Ki = 900.0 nM 6.05 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex 24139167
Adenosine receptor A1 Ki = 900.0 nM 6.05 Displacement of [3H]CHA from adenosine A1 receptor in rat brain cortical membran... 21664729
Adenosine receptor A1 Ki = 2500.0 nM 5.6 Binding affinity against human adenosine A1 receptor using [3H]-CCPA (95% confid... 10669571
Adenosine receptor A1 Ki = 2500.0 nM 5.6 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 24139167
Adenosine receptor A1 Ki = 2500.0 nM 5.6 Binding affinity to human adenosine A1 receptor 24139167
Adenosine receptor A2b Ki = 2900.0 nM 5.54 Inhibition of human recombinant adenosine receptor A2b 24164628

Literature References

PubMed DOI Target Context # Activities
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2a 4
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A1 4
10669571 10.1021/jm9911480 Adenosine receptor A2a 3
10669571 10.1021/jm9911480 Adenosine receptor A1 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
10669571 10.1021/jm9911480 Adenosine receptor A2b 1
10669571 10.1021/jm9911480 Adenosine receptor A3 1
21664729 10.1016/j.ejmech.2011.05.023 Adenosine receptor A1 1
21664729 10.1016/j.ejmech.2011.05.023 Adenosine receptor A2a 1
24164628 10.1021/jm4011669 Adenosine receptor A2b 1
24164628 10.1021/jm4011669 Adenosine receptor A2a 1
24164628 10.1021/jm4011669 Adenosine receptor A1 1
24164628 10.1021/jm4011669 Adenosine receptor A3 1
37967029 10.1021/acs.jmedchem.3c01013 Unchecked 1

Data from ChEMBL 36 via Core Engine