Compound Detail
CHEMBL268364
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4cccc(N=C=S)c4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL268364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKFOOQXOTKWKJI-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
620.8
MW (Da)
4.00
ALogP
10
HBA
4
HBD
147.8
PSA (Ų)
0.06
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.62 | 8.62 | 2.4 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.46 | 6.46 | 343.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 2.4 | nM | 8.62 | Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... | 1738138 |
| Adenosine receptor A1 | Ki | = | 2.39 | nM | 8.62 | Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[... | 2709373 |
| Adenosine A2 receptor | Ki | = | 343.0 | nM | 6.46 | 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 | 5 |
| 1738138 | 10.1021/jm00081a001 | Adenosine receptor A1 | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine A2 receptor | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine receptors; A1 & A2 | 1 |
| 2709373 | 10.1021/jm00125a019 | Adenosine A2 receptor | 1 |
| 2709373 | 10.1021/jm00125a019 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine