Compound Detail
CHEMBL4578381
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C[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(-c4ccccc4)c4c(Nc5ccccc5)ncnc43)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4578381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLGBAZTXCHENFM-PIGKDAHTSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
3.93
ALogP
6
HBA
3
HBD
83.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.06
Ki 1 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.15 | 6.15 | 710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 88.0 | nM | 7.06 | Inhibition of human adenosine kinase assessed as effect on reduced nicotinamide-... | 27410258 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 710.0 | nM | 6.15 | Inhibition of human 5HT7 by radio-ligand binding displacement assay | 27410258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27410258 | 10.1021/acs.jmedchem.6b00689 | Adenosine kinase | 5 |
| 27410258 | 10.1021/acs.jmedchem.6b00689 | Proteinase-activated receptor 1 | 2 |
| 27410258 | 10.1021/acs.jmedchem.6b00689 | P2Y purinoceptor 11 | 2 |
| 27410258 | 10.1021/acs.jmedchem.6b00689 | P2Y purinoceptor 4 | 2 |
| 27410258 | 10.1021/acs.jmedchem.6b00689 | P2Y purinoceptor 2 | 2 |
| 27410258 | 10.1021/acs.jmedchem.6b00689 | P2Y purinoceptor 1 | 2 |
| 27410258 | 10.1021/acs.jmedchem.6b00689 | 5-hydroxytryptamine receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine