Compound Detail
CHEMBL2391842
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COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3nc(N)nc(N(C)C)n3)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL2391842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMVWRANITNYUHW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
3.14
ALogP
10
HBA
2
HBD
136.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 5.7 | 5.7 | 2010.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.58 | 5.58 | 2640.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 4.98 | 4.98 | 10400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 2010.0 | nM | 5.7 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 23685887 |
| Adenosine receptor A3 | Ki | = | 2640.0 | nM | 5.58 | Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cel... | 23685887 |
| Adenosine receptor A1 | Ki | = | 10400.0 | nM | 4.98 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | 23685887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23685887 | 10.1016/j.ejmech.2013.03.020 | Adenosine receptor A2b | 1 |
| 23685887 | 10.1016/j.ejmech.2013.03.020 | Adenosine receptor A1 | 1 |
| 23685887 | 10.1016/j.ejmech.2013.03.020 | Adenosine receptor A3 | 1 |
| 23685887 | 10.1016/j.ejmech.2013.03.020 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine