Compound Detail
CHEMBL350573
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CCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
Basic Information
| ChEMBL ID | CHEMBL350573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBCAQKYUCSIGAF-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
3.03
ALogP
10
HBA
3
HBD
169.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.52 | 7.52 | 30.0 | 4 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.52 | 6.52 | 302.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 30.0 | nM | 7.52 | Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HE... | 11831890 |
| Adenosine receptor A3 | Ki | = | 30.0 | nM | 7.52 | Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... | 16821770 |
| Adenosine receptor A3 | Ki | = | 30.0 | nM | 7.52 | Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells | 19501513 |
| Adenosine receptor A3 | Ki | = | 30.2 | nM | 7.52 | Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells | 19501513 |
| Adenosine receptor A2a | Ki | = | 305.0 | nM | 6.52 | Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... | 11831890 |
| Adenosine receptor A2a | Ki | = | 302.0 | nM | 6.52 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 19501513 |
| Adenosine receptor A2a | Ki | = | 305.0 | nM | 6.52 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 19501513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19501513 | 10.1016/j.bmc.2009.05.038 | Adenosine receptor A2a | 2 |
| 19501513 | 10.1016/j.bmc.2009.05.038 | Adenosine receptor A3 | 2 |
| 11831890 | 10.1021/jm0109614 | Adenosine receptor A1 | 1 |
| 11831890 | 10.1021/jm0109614 | Adenosine receptor A2a | 1 |
| 11831890 | 10.1021/jm0109614 | Adenosine receptor A2b | 1 |
| 11831890 | 10.1021/jm0109614 | Adenosine receptor A3 | 1 |
| 11831890 | 10.1021/jm0109614 | Adenosine receptors; A1 & A3 | 1 |
| 11831890 | 10.1021/jm0109614 | Adenosine receptors; A2a & A3 | 1 |
| 11831890 | 10.1021/jm0109614 | Adenosine receptors; A2b & A3 | 1 |
| 16821770 | 10.1021/jm051112+ | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine