Compound Detail
CHEMBL4579650
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O=C(NCCO)[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 | CHEMBL4579650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWXOZEOHMQXOAJ-NQNJJODYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
462.9
MW (Da)
0.47
ALogP
9
HBA
5
HBD
145.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL3688 | Ki | 8.81 | 8.81 | 1.6 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.75 | 7.75 | 17.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.9 | 6.9 | 127.0 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 6.35 | 6.35 | 447.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.14 | 6.14 | 718.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.58 | 5.58 | 2630.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 1.56 | nM | 8.81 | Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... | 30605331 |
| Adenosine receptor A1 | Ki | = | 17.6 | nM | 7.75 | Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... | 30605331 |
| Adenosine receptor A3 | Ki | = | 127.0 | nM | 6.9 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... | 30605331 |
| Adenosine receptor A3 | Ki | = | 447.0 | nM | 6.35 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... | 30605331 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 718.0 | nM | 6.14 | Inhibition of 5HT2B (unknown origin) | 30605331 |
| Kappa-type opioid receptor | Ki | = | 2630.0 | nM | 5.58 | Inhibition of KOR (unknown origin) | 30605331 |
| Adenosine receptor A2a | Ki | = | 5400.0 | nM | 5.27 | 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 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine