Compound Detail
CHEMBL552985
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Br.Br.CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C(N)CCCCN)cc3)[nH]c2n(CCC)c1=S
Basic Information
| ChEMBL ID | CHEMBL552985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJBBNQVEBSLCHH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1194614 |
| Active Moiety | CHEMBL1194614 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
1.81
ALogP
10
HBA
5
HBD
175.1
PSA (Ų)
0.13
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 7.33 | 7.33 | 46.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 13.0 | nM | 7.89 | Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1... | 2754711 |
| Adenosine A2 receptor | Ki | = | 46.8 | nM | 7.33 | Inhibition of binding of [3H]5'-(N-ethylcarbamoyl)-adenosine to adenosine A2 rec... | 2754711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2754711 | 10.1021/jm00128a031 | Adenosine receptor A1 | 1 |
| 2754711 | 10.1021/jm00128a031 | Adenosine A2 receptor | 1 |
| 2754711 | 10.1021/jm00128a031 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine