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Compound Detail

CHEMBL7909

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Cn1c2ccccc2n2c(=O)c(-c3ccccc3)nnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7909
Phase Preclinical
Structure Type MOL
InChI Key YUHUCHUOJJIJPC-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
2.25
ALogP
5
HBA
0
HBD
52.2
PSA (Ų)
0.54
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 C16H12N4O
MW 276.30
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.20

Activity Summary

Ki 6 meas. best 7.21
IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 IC50 7.24 7.24 58.0 1
Adenosine receptor A1
CHEMBL226
 Ki 7.21 7.205 62.0 2
Adenosine receptor A1
CHEMBL4975
 Ki 7.2 7.05 63.0 3
GABA-A receptor; anion channel
CHEMBL2094107
 Ki 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b IC50 = 58.0 nM 7.24 Antagonist activity at human A2B receptor expressed in CHO cells assessed as inh... 22257095
Adenosine receptor A1 Ki = 62.0 nM 7.21 Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell... 22257095
Adenosine receptor A1 Ki = 63.0 nM 7.2 Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cor... 11462973
Adenosine receptor A1 Ki = 63.1 nM 7.2 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16279775
Adenosine receptor A1 Ki = 93.1 nM 7.03 Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX fr... 11462973
Adenosine receptor A1 Ki = 119.2 nM 6.92 Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX fr... 11462973
GABA-A receptor; anion channel Ki = 860.0 nM 6.07 Displacement of [3H]- Ro.15-1788 from GABA-A central Benzodiazepine receptor (Bz... 10633040

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
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 A2b 1
22257095 10.1021/jm201177b Adenosine receptor A2a 1
22257095 10.1021/jm201177b Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine