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Compound Detail

CHEMBL7113

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Oc1c(-c2ccccc2)nnc2nc3ccccc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7113
Phase Preclinical
Structure Type MOL
InChI Key FAHYFNIQRUEYFR-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
2.65
ALogP
5
HBA
1
HBD
63.3
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 C15H10N4O
MW 262.27
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness -1.27

Activity Summary

Ki 7 meas. best 7.28
IC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 IC50 8.85 8.85 1.4 1
GABA-A receptor; anion channel
CHEMBL2094107
 Ki 7.28 7.28 53.0 1
Adenosine receptor A1
CHEMBL226
 Ki 7.1 6.62 79.4 2
Adenosine receptor A1
CHEMBL4975
 Ki 7.07 6.8767 85.0 3
Adenosine receptor A2a
CHEMBL251
 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 A2b IC50 = 1.4 nM 8.85 Antagonist activity at human A2B receptor expressed in CHO cells assessed as inh... 22257095
GABA-A receptor; anion channel Ki = 53.0 nM 7.28 Displacement of [3H]- Ro.15-1788 from GABA-A central Benzodiazepine receptor (Bz... 10633040
Adenosine receptor A1 Ki = 79.43 nM 7.1 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16279775
Adenosine receptor A1 Ki = 85.0 nM 7.07 Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cor... 11462973
Adenosine receptor A1 Ki = 141.2 nM 6.85 Intrinsic activity towards Adenosine A1 receptor using [3H]DPCPX from bovine cor... 11462973
Adenosine receptor A1 Ki = 197.3 nM 6.71 Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX fr... 11462973
Adenosine receptor A1 Ki = 728.0 nM 6.14 Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell... 22257095
Adenosine receptor A2a Ki = 2900.0 nM 5.54 Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal m... 11462973

Literature References

PubMed DOI Target Context # Activities
11462973 10.1021/jm001054m Adenosine receptor A1 4
10633040 10.1021/jm991131h GABA-A receptor; anion channel 4
10633040 10.1021/jm991131h Mus musculus 3
22257095 10.1021/jm201177b Adenosine receptor A2b 3
11462973 10.1021/jm001054m Adenosine receptor A2a 1
11462973 10.1021/jm001054m Adenosine receptor A3 1
16279775 10.1021/jm050407k Adenosine receptor A1 1
22257095 10.1021/jm201177b Adenosine receptor A3 1
22257095 10.1021/jm201177b Adenosine receptor A2a 1
22257095 10.1021/jm201177b Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine