Compound Detail
CHEMBL466652
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CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL466652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDNHKEMALVLRBM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
4.44
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.35 | 6.35 | 447.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 447.0 | nM | 6.35 | Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expre... | 19398343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19398343 | 10.1016/j.bmc.2009.03.062 | Adenosine receptor A2a | 1 |
| 19398343 | 10.1016/j.bmc.2009.03.062 | Adenosine receptor A1 | 1 |
| 19398343 | 10.1016/j.bmc.2009.03.062 | Adenosine receptor A3 | 1 |
| 19398343 | 10.1016/j.bmc.2009.03.062 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine