Compound Detail
CHEMBL3800048
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3800048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKGTXFGCMPVVQJ-JWQSXIGZSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
0.56
ALogP
7
HBA
3
HBD
113.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.5
Ki 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | EC50 | 8.5 | 8.5 | 3.2 | 1 |
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | EC50 | 7.7 | 7.7 | 20.2 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 6.8 | 6.8 | 158.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 | EC50 | = | 3.16 | nM | 8.5 | Agonist activity at recombinant human adenosine A3 receptor expressed in CHO cel... | 26890707 |
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 6.01 | nM | 8.22 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... | 26890707 |
| Adenosine receptor A3 | EC50 | = | 20.2 | nM | 7.7 | Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membran... | 26890707 |
| Adenosine receptor A3 | Ki | = | 158.0 | nM | 6.8 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-Nmethyluronamide fro... | 26890707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26890707 | 10.1021/acs.jmedchem.5b01998 | Adenosine receptor A3 | 3 |
| 26890707 | 10.1021/acs.jmedchem.5b01998 | Transmembrane domain-containing protein TMIGD3 | 2 |
| 26890707 | 10.1021/acs.jmedchem.5b01998 | Adenosine receptor A1 | 1 |
| 26890707 | 10.1021/acs.jmedchem.5b01998 | Adenosine receptor A2a | 1 |
| 26890707 | 10.1021/acs.jmedchem.5b01998 | Mus musculus | 1 |
| 26890707 | 10.1021/acs.jmedchem.5b01998 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine