Compound Detail
CHEMBL216200
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CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21
Basic Information
| ChEMBL ID | CHEMBL216200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYGGDNIWKSBCDC-JEACLXLTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
4.30
ALogP
4
HBA
2
HBD
101.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.98 | 7.98 | 10.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 10.5 | nM | 7.98 | Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex | 17125265 |
| Adenosine receptor A1 | Ki | = | 45.0 | nM | 7.35 | Displacement of [125I]ABA from human adenosine A1 receptor | 17125265 |
| Adenosine receptor A2b | Ki | = | 3100.0 | nM | 5.51 | Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine fro... | 17125265 |
| Adenosine receptor A2a | Ki | = | 18000.0 | nM | 4.75 | Displacement of [125I]ZM-241385 from human adenosine A2A receptor | 17125265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125265 | 10.1021/jm060539t | Adenosine receptor A1 | 2 |
| 17125265 | 10.1021/jm060539t | Adenosine receptor A2a | 2 |
| 17125265 | 10.1021/jm060539t | Adenosine receptor A2b | 1 |
| 17125265 | 10.1021/jm060539t | Adenosine receptor A3 | 1 |
| 17125265 | 10.1021/jm060539t | Adenosine receptors; A1 & A2a | 1 |
| 17125265 | 10.1021/jm060539t | Adenosine receptors; A1 & A2b | 1 |
Data from ChEMBL 36 via Core Engine