Compound Detail
CHEMBL4463802
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O=C(NC1CC1)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL4463802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKLVJLLZBWQCQV-FVAGCKFDSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.9
MW (Da)
1.64
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL3688 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 8.91 | 8.91 | 1.2 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 7.53 | 7.53 | 29.5 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.23 | 7.23 | 59.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.8 | 5.8 | 1570.0 | 1 |
| Adenosine receptor A2a CHEMBL2115 | Ki | 5.58 | 5.58 | 2650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.45 | nM | 9.35 | Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... | 30605331 |
| Adenosine receptor A1 | Ki | = | 1.22 | nM | 8.91 | Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... | 30605331 |
| Adenosine receptor A3 | Ki | = | 29.5 | nM | 7.53 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... | 30605331 |
| Adenosine receptor A3 | Ki | = | 59.0 | nM | 7.23 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... | 30605331 |
| Adenosine receptor A2a | Ki | = | 520.0 | nM | 6.28 | Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoa... | 30605331 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 1570.0 | nM | 5.8 | Inhibition of 5HT2B (unknown origin) | 30605331 |
| Adenosine receptor A2a | Ki | = | 2650.0 | nM | 5.58 | Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoa... | 30605331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A1 | 2 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A2a | 2 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A3 | 2 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine