Compound Detail
CHEMBL9201
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)Cc4ccc(N/C(S)=N/c5ccc(N=C=S)cc5)cc4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL9201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQLAZNLPFJXAOW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
753.9
MW (Da)
4.99
ALogP
11
HBA
5
HBD
176.9
PSA (Ų)
0.03
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.18 | 6.18 | 655.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 25.0 | nM | 7.6 | Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[... | 2709373 |
| Adenosine A2 receptor | Ki | = | 655.0 | nM | 6.18 | Inhibition of [3H]N-ethyladenosine-5'-uronamide binding to Adenosine A2 receptor... | 2709373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2709373 | 10.1021/jm00125a019 | Adenosine receptor A1 | 3 |
| 2709373 | 10.1021/jm00125a019 | Adenosine A2 receptor | 1 |
| 2709373 | 10.1021/jm00125a019 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine