Compound Detail
CHEMBL5079788
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CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)COCCNC(=O)OC(C)(C)C)(CC3)CC4)nc2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL5079788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKNXRUCZXZSFTP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
631.8
MW (Da)
2.07
ALogP
10
HBA
4
HBD
178.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.86 | 7.86 | 13.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 13.8 | nM | 7.86 | Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-C... | 33724031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33724031 | 10.1021/acs.jmedchem.0c02067 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine