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Compound Detail

CHEMBL320872

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CCCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320872
Phase Preclinical
Structure Type MOL
InChI Key HCNHZOGZOBKLPY-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
3.56
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N4O2
MW 384.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.25

Activity Summary

Ki 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 9.15 9.15 0.7 1
Adenosine receptor A1
CHEMBL2304404
 Ki 8.0 8.0 10.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 6.73 6.73 187.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.01 6.01 980.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.96 5.96 1100.0 2
Adenosine receptor A3
CHEMBL256
 Ki 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.7 nM 9.15 Binding affinity to human adenosine A1 receptor by radioligand displacement assa... 30108984
Adenosine receptor A1 Ki = 10.0 nM 8.0 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine receptor A1 Ki = 10.0 nM 8.0 Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine ... 1548682
Adenosine receptor A2b Ki = 187.0 nM 6.73 Binding affinity to human adenosine A2B receptor by radioligand displacement ass... 30108984
Adenosine receptor A2a Ki = 980.0 nM 6.01 Binding affinity to human adenosine A2A receptor by radioligand displacement ass... 30108984
Adenosine A2 receptor Ki = 1100.0 nM 5.96 Binding affinity against adenosine A2 receptor in rat striatal membranes using N... 1501234
Adenosine A2 receptor Ki = 1100.0 nM 5.96 Binding affinity against adenosine A2 receptor using N-[3H]-ethyladenosin-5''-ur... 1548682
Adenosine receptor A3 Ki = 2300.0 nM 5.64 Binding affinity to human adenosine A3 receptor by radioligand displacement assa... 30108984

Literature References

PubMed DOI Target Context # Activities
1501234 10.1021/jm00094a022 Rattus norvegicus 28
1501234 10.1021/jm00094a022 Adenosine receptor A1 1
1501234 10.1021/jm00094a022 Adenosine A2 receptor 1
1501234 10.1021/jm00094a022 Adenosine receptors; A1 & A2 1
1548682 10.1021/jm00083a018 Adenosine receptor A1 1
1548682 10.1021/jm00083a018 Adenosine A2 receptor 1
1548682 10.1021/jm00083a018 Adenosine receptors; A1 & A2 1
30108984 10.1039/C8MD00070K Adenosine receptor A1 1
30108984 10.1039/C8MD00070K Adenosine receptor A2a 1
30108984 10.1039/C8MD00070K Adenosine receptor A2b 1
30108984 10.1039/C8MD00070K Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine