Compound Detail
CHEMBL4471712
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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL4471712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJGMUJOSNVRDQV-GHVWTTSJSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
403.9
MW (Da)
2.77
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL1075269 | Ki | 6.42 | 6.42 | 385.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.08 | 6.08 | 822.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.02 | 6.02 | 961.0 | 1 |
| Translocator protein CHEMBL5742 | Ki | 5.62 | 5.62 | 2380.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.16 | 5.16 | 6960.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.08 | 5.08 | 8320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 385.0 | nM | 6.42 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... | 30605331 |
| Adenosine receptor A3 | Ki | = | 822.0 | nM | 6.08 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... | 30605331 |
| Adenosine receptor A1 | Ki | = | 961.0 | nM | 6.02 | Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... | 30605331 |
| Translocator protein | Ki | = | 2380.0 | nM | 5.62 | Inhibition of TSPO (unknown origin) | 30605331 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 2900.0 | nM | 5.54 | Inhibition of 5HT2B (unknown origin) | 30605331 |
| Alpha-2A adrenergic receptor | Ki | = | 6960.0 | nM | 5.16 | Inhibition of alpha2a receptor (unknown origin) | 30605331 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 8320.0 | nM | 5.08 | Inhibition of 5HT2C (unknown origin) | 30605331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A3 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Enterovirus A71 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Vero 76 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Unchecked | 2 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A1 | 1 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A2a | 1 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | 5-hydroxytryptamine receptor 2B | 1 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | 5-hydroxytryptamine receptor 2C | 1 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Translocator protein | 1 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine