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Compound Detail

CHEMBL292917

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O=C(O)CCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL292917
Phase Preclinical
Structure Type MOL
InChI Key FKJPZJACCBMNKZ-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.09
ALogP
6
HBA
1
HBD
89.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N4O3
MW 374.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.28

Activity Summary

Ki 8 meas. best 8.18
IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 8.18 8.18 6.6 2
Adenosine receptor A1
CHEMBL4975
 Ki 8.18 8.18 6.6 1
Adenosine receptor A1
CHEMBL2304404
 Ki 8.0 8.0 10.0 1
Adenosine receptor A1
CHEMBL3688
 Ki 7.99 7.99 10.2 1
Adenosine receptor A1
CHEMBL226
 Ki 7.92 7.92 12.0 1
Adenosine receptor A1
CHEMBL318
 IC50 6.92 6.92 120.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.92 5.92 1202.3 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.92 5.92 1202.0 1
Adenosine receptor A2a
CHEMBL302
 IC50 5.23 5.23 5900.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 78.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 6.6 nM 8.18 Binding affinity at bovine Adenosine A1 receptor. 12383013
Adenosine receptor A1 Ki = 6.607 nM 8.18 Adenosine A1 receptor using [3H]DPCOX in rat cortical membranes 10072675
Adenosine receptor A1 Ki = 6.61 nM 8.18 Binding affinity to rat adenosine A1 receptor 20188574
Adenosine receptor A1 Ki = 10.0 nM 8.0 Binding affinity to guinea pig adenosine A1 receptor 20188574
Adenosine receptor A1 Ki = 10.2 nM 7.99 Binding affinity to mouse adenosine A1 receptor 20188574
Adenosine receptor A1 Ki = 12.0 nM 7.92 Binding affinity to human adenosine A1 receptor 20188574
Adenosine receptor A1 IC50 = 120.0 nM 6.92 Inhibitory activity against Adenosine A1 Receptor using [3H]CHA in rat cortical ... 10450966
Adenosine A2 receptor Ki = 1202.26 nM 5.92 Adenosine A2 receptor binding using [3H]CGS-21680 in rat striatal membranes 10072675
Adenosine receptor A2a Ki = 1202.0 nM 5.92 Binding affinity to rat adenosine A2A receptor 20188574
Adenosine receptor A2a IC50 = 5900.0 nM 5.23 Inhibitory activity against Adenosine A2a receptor using [3H]NECA in rat striata... 10450966

Literature References

PubMed DOI Target Context # Activities
10072675 10.1021/jm980671w Rattus norvegicus 12
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A1 4
10072675 10.1021/jm980671w No relevant target 2
10072675 10.1021/jm980671w Adenosine receptor A1 2
12383013 10.1021/jm0209580 Adenosine receptor A1 1
10072675 10.1021/jm980671w Adenosine A2 receptor 1
10450966 10.1016/s0960-894x(99)00304-2 Adenosine receptor A1 1
10450966 10.1016/s0960-894x(99)00304-2 Adenosine receptor A2a 1
10450966 10.1016/s0960-894x(99)00304-2 Adenosine receptors; A1 & A2a 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine