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Compound Detail

CHEMBL418101

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CCCn1c(=O)c2nc(C34CC5CC(CC(C5)C3)C4)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418101
Phase Preclinical
Structure Type MOL
InChI Key WCTROWWKIKVJMP-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
3.17
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O2
MW 370.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

Ki 8 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 8.82 8.61 1.5 2
Adenosine receptor A1
CHEMBL2304404
 Ki 7.89 7.89 13.0 2
Adenosine receptor A1
CHEMBL226
 Ki 7.09 7.09 82.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.96 5.96 1100.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.29 5.29 5100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1.5 nM 8.82 Tested for binding affinity against Adenosine A1 receptor from rat forebrain mem... 8355252
Adenosine receptor A1 Ki = 4.0 nM 8.4 Displacement of [3H]CPX from adenosine A1 receptor in rat brain cortical membran... 21664729
Adenosine receptor A1 Ki = 13.0 nM 7.89 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine receptor A1 Ki = 13.0 nM 7.89 Binding affinity against Adenosine A1 receptor from guinea pig forebrain membran... 8355252
Adenosine receptor A1 Ki = 82.0 nM 7.09 Antagonist activity against adenosine A1 receptor in human platelets 1694546
Adenosine receptor A2a Ki = 1100.0 nM 5.96 Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal m... 21664729
Adenosine A2 receptor Ki = 5100.0 nM 5.29 Binding affinity against adenosine A2 receptor in rat striatal membranes using N... 1501234
Adenosine A2 receptor Ki = 5100.0 nM 5.29 Binding affinity at Adenosine A2 receptor from rat striatal membranes by N-[3H] ... 8355252

Literature References

PubMed DOI Target Context # Activities
1501234 10.1021/jm00094a022 Rattus norvegicus 23
8355252 10.1021/jm00069a009 Rattus norvegicus 12
8355252 10.1021/jm00069a009 Mus musculus 8
8355252 10.1021/jm00069a009 Adenosine receptor A1 2
8355252 10.1021/jm00069a009 Adenosine receptors; A1 & A2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
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
8355252 10.1021/jm00069a009 Adenosine A2 receptor 1
1694546 10.1021/jm00169a012 Adenosine receptor A1 1
1694546 10.1021/jm00169a012 Adenosine A2 receptor 1
21664729 10.1016/j.ejmech.2011.05.023 Adenosine receptor A1 1
21664729 10.1016/j.ejmech.2011.05.023 Adenosine receptor A2a 1
21664729 10.1016/j.ejmech.2011.05.023 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine