Compound Detail
CHEMBL3612931
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CCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3612931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QINHVPXTCNLQAU-RUZZFIIFSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
473.0
MW (Da)
1.40
ALogP
9
HBA
4
HBD
125.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3611963 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 14.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1.5 | nM | 8.82 | Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membra... | 26191370 |
| Adenosine receptor A3 | Ki | = | 3.8 | nM | 8.42 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 26191370 |
| Adenosine receptor A3 | Ki | = | 27.0 | nM | 7.57 | Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membran... | 26191370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191370 | 10.1021/acsmedchemlett.5b00150 | Mus musculus | 5 |
| 26191370 | 10.1021/acsmedchemlett.5b00150 | Adenosine receptor A3 | 3 |
| 33062176 | 10.1021/acsmedchemlett.9b00637 | ADMET | 3 |
| 26191370 | 10.1021/acsmedchemlett.5b00150 | Adenosine receptor A2a | 1 |
| 26191370 | 10.1021/acsmedchemlett.5b00150 | Adenosine receptor A1 | 1 |
| 33062176 | 10.1021/acsmedchemlett.9b00637 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine