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Compound Detail

CHEMBL68278

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CCCCn1c(=O)[nH]c2[nH]cnc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68278
Phase Preclinical
Structure Type MOL
InChI Key HZPVRRDNEDXPAJ-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

208.2
MW (Da)
0.21
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.76
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 C9H12N4O2
MW 208.22
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.67

Activity Summary

Ki 8 meas. best 8.34
EC50 1 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.34 8.34 4.6 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.38 6.38 421.0 1
Adenosine receptor A1
CHEMBL2304404
 Ki 5.52 5.52 3000.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.05 5.05 8890.0 2
Adenosine receptor A2a
CHEMBL2605
 Ki 4.81 4.81 15400.0 1
Adenosine receptor A2a
CHEMBL251
 EC50 4.36 4.36 43400.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 4.21 4.21 61000.0 1
Phosphodiesterase 4
CHEMBL2093863
 Ki 4.15 4.15 71100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 4.61 nM 8.34 Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor 12014951
Adenosine receptor A2b Ki = 421.0 nM 6.38 Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... 12014951
Adenosine receptor A1 Ki = 3000.0 nM 5.52 Affinity against adenosine A1 receptor in the brain membranes by the displacemen... 1331453
Adenosine receptor A1 Ki = 9000.0 nM 5.05 Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [... 8230124
Adenosine receptor A1 Ki = 8890.0 nM 5.05 Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H... 12014951
Adenosine receptor A2a Ki = 15400.0 nM 4.81 Affinity against adenosine A2 receptor in the brain membranes measured by the di... 1331453
Adenosine receptor A2a EC50 = 43400.0 nM 4.36 Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c... 1331453
Adenosine A2 receptor Ki = 61000.0 nM 4.21 Binding affinity against Adenosine A2 receptor in rat striatal membranes using [... 8230124
Phosphodiesterase 4 Ki = 71100.0 nM 4.15 Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle 1331453

Literature References

PubMed DOI Target Context # Activities
1331453 10.1021/jm00100a008 Adenosine receptor A2a 2
1331453 10.1021/jm00100a008 Adenosine receptor A1 2
8230124 10.1021/jm00074a015 Adenosine receptor A1 1
8230124 10.1021/jm00074a015 Adenosine A2 receptor 1
1331453 10.1021/jm00100a008 Unchecked 1
1331453 10.1021/jm00100a008 Phosphodiesterase 4 1
12014951 10.1021/jm0104318 Adenosine receptor A2b 1
12014951 10.1021/jm0104318 Adenosine receptor A1 1
12014951 10.1021/jm0104318 Adenosine receptor A2a 1
12014951 10.1021/jm0104318 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine