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Compound Detail

CHEMBL320805

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Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320805
Phase Preclinical
Structure Type MOL
InChI Key MVHJGGYPZDDBQV-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
3.16
ALogP
4
HBA
1
HBD
56.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N4
MW 260.30
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness -1.11

Activity Summary

Ki 8 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 7.16 7.16 69.2 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.04 6.8533 91.0 3
Adenosine receptor A3
CHEMBL256
 Ki 6.26 6.26 551.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.18 6.18 659.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 69.2 nM 7.16 Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brai... 10956220
Adenosine receptor A2a Ki = 91.0 nM 7.04 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 17665891
Adenosine receptor A2a Ki = 91.0 nM 7.04 Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expre... 21616671
Adenosine receptor A2a Ki = 331.0 nM 6.48 Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bo... 10956220
Adenosine receptor A3 Ki = 551.0 nM 6.26 Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor ex... 10956220
Adenosine receptor A3 Ki = 551.0 nM 6.26 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 21616671
Adenosine receptor A1 Ki = 659.0 nM 6.18 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 17665891
Adenosine receptor A1 Ki = 659.0 nM 6.18 Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed... 21616671

Literature References

PubMed DOI Target Context # Activities
10956220 10.1021/jm000936i Adenosine receptor A1 1
10956220 10.1021/jm000936i Adenosine receptor A2a 1
10956220 10.1021/jm000936i Adenosine receptor A3 1
17665891 10.1021/jm070123v Adenosine receptor A1 1
17665891 10.1021/jm070123v Adenosine receptor A2a 1
21616671 10.1016/j.bmc.2011.05.001 Adenosine receptor A2a 1
21616671 10.1016/j.bmc.2011.05.001 Adenosine receptor A3 1
21616671 10.1016/j.bmc.2011.05.001 Adenosine receptor A1 1
21616671 10.1016/j.bmc.2011.05.001 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine