Compound Detail
CHEMBL379834
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COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccccc4)CCNCC3)(C(=O)O)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL379834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUFFUEHRXNGQLP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
4.34
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 8 CHEMBL4596 | Ki | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 8 | Ki | = | 60.0 | nM | 7.22 | Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells | 16640325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16640325 | 10.1021/jm050965z | C-C chemokine receptor type 8 | 1 |
| 16640325 | 10.1021/jm050965z | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16640325 | 10.1021/jm050965z | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine