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Compound Detail

CHEMBL461007

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N#Cc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461007
Phase Preclinical
Structure Type MOL
InChI Key WIHSJLOSNYAKOB-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
1.98
ALogP
8
HBA
1
HBD
119.4
PSA (Ų)
0.61
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 C16H11N7O
MW 317.31
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -2.16

Activity Summary

Ki 8 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 7.14 7.14 73.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.13 6.13 738.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 6.05 6.05 885.0 2
Adenosine receptor A3
CHEMBL256
 Ki 5.98 5.98 1048.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 73.0 nM 7.14 Displacement of radioligand from human recombinant adenosine A2A receptor at 21 ... 19072055
Adenosine receptor A2a Ki = 73.0 nM 7.14 Antagonist activity against human adenosine A2A receptor 20537438
Adenosine receptor A1 Ki = 738.0 nM 6.13 Displacement of radioligand from human recombinant adenosine A1 receptor at 21 d... 19072055
Adenosine receptor A1 Ki = 738.0 nM 6.13 Antagonist activity against human adenosine A1 receptor 20537438
Adenosine receptor A2b Ki = 885.0 nM 6.05 Displacement of radioligand from human recombinant adenosine A2B receptor at 21 ... 19072055
Adenosine receptor A2b Ki = 885.0 nM 6.05 Antagonist activity against human adenosine A2B receptor 20537438
Adenosine receptor A3 Ki = 1048.0 nM 5.98 Displacement of radioligand from human recombinant adenosine A3 receptor at 21 d... 19072055
Adenosine receptor A3 Ki = 1048.0 nM 5.98 Antagonist activity against human adenosine A3 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
19072055 10.1021/jm800961g Mus musculus 1
19072055 10.1021/jm800961g Rattus norvegicus 1
19072055 10.1021/jm800961g Liver microsomes 1
19072055 10.1021/jm800961g No relevant target 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