Compound Detail
CHEMBL2178569
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CC1(C)CN(CC/C=C2/c3cc(C(=O)O)ccc3OCc3ncccc32)C[C@H](c2ccc(Cl)cc2)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2178569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKMUXXQVPOBBPT-VQMMKQGYSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
519.0
MW (Da)
5.63
ALogP
5
HBA
2
HBD
82.9
PSA (Ų)
0.45
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
IC50 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| C-C chemokine receptor type 1 CHEMBL2413 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 100.0 | % | Canis lupus familiaris |
| F | 35.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | Ki | = | 1.0 | nM | 9.0 | Binding affinity to CCR5 | 22931505 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 1.3 | nM | 8.89 | Binding affinity to muscarinic M2 receptor | 22931505 |
| C-C chemokine receptor type 1 | Ki | = | 2.3 | nM | 8.64 | Binding affinity to CCR1 | 22931505 |
| C-C chemokine receptor type 1 | IC50 | = | 3.4 | nM | 8.47 | Antagonist activity at CCR1 assessed as inhibition of CCL3-induced chemotaxis by... | 22931505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22931505 | 10.1021/jm300682j | Rattus norvegicus | 2 |
| 22931505 | 10.1021/jm300682j | C-C chemokine receptor type 1 | 2 |
| 22931505 | 10.1021/jm300682j | Muscarinic acetylcholine receptor M2 | 1 |
| 22931505 | 10.1021/jm300682j | C-C chemokine receptor type 5 | 1 |
| 22931505 | 10.1021/jm300682j | Canis familiaris | 1 |
| 22931505 | 10.1021/jm300682j | Cavia porcellus | 1 |
| 22931505 | 10.1021/jm300682j | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine