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Compound Detail

CHEMBL461656

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Nc1nc(-c2ccco2)c2nnn(Cc3cccc(C(=O)O)c3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461656
Phase Preclinical
Structure Type MOL
InChI Key ZAHCXPSOPNDRKR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

336.3
MW (Da)
1.81
ALogP
8
HBA
2
HBD
132.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N6O3
MW 336.31
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.76

Activity Summary

Ki 8 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 6.08 6.08 832.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 5.68 5.68 2110.0 2
Adenosine receptor A3
CHEMBL256
 Ki 5.42 5.42 3809.0 2
Adenosine receptor A1
CHEMBL226
 Ki 5.38 5.38 4143.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 832.0 nM 6.08 Displacement of radioligand from human recombinant adenosine A2A receptor at 21 ... 19072055
Adenosine receptor A2a Ki = 832.0 nM 6.08 Antagonist activity against human adenosine A2A receptor 20537438
Adenosine receptor A2b Ki = 2110.0 nM 5.68 Displacement of radioligand from human recombinant adenosine A2B receptor at 21 ... 19072055
Adenosine receptor A2b Ki = 2110.0 nM 5.68 Antagonist activity against human adenosine A2B receptor 20537438
Adenosine receptor A3 Ki = 3809.0 nM 5.42 Displacement of radioligand from human recombinant adenosine A3 receptor at 21 d... 19072055
Adenosine receptor A3 Ki = 3809.0 nM 5.42 Antagonist activity against human adenosine A3 receptor 20537438
Adenosine receptor A1 Ki = 4143.0 nM 5.38 Displacement of radioligand from human recombinant adenosine A1 receptor at 21 d... 19072055
Adenosine receptor A1 Ki = 4143.0 nM 5.38 Antagonist activity against human adenosine A1 receptor 20537438

Literature References

PubMed DOI Target Context # Activities
19072055 10.1021/jm800961g Adenosine receptor A3 1
19072055 10.1021/jm800961g Adenosine receptor A2b 1
19072055 10.1021/jm800961g Adenosine receptor A1 1
19072055 10.1021/jm800961g Adenosine receptor A2a 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A2b 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A2a 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A1 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine