Compound Detail
CHEMBL380492
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CC(C)(C(=O)O)N1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL380492 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXEFMFGXKKPZEW-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
590.2
MW (Da)
6.11
ALogP
5
HBA
2
HBD
82.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Ki 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 8 CHEMBL4596 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| C-C chemokine receptor type 8 CHEMBL4596 | Ki | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 8 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8 | 16640325 |
| C-C chemokine receptor type 8 | Ki | = | 9.0 | nM | 8.05 | 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 | 2 |
| 16640325 | 10.1021/jm050965z | Voltage-gated L-type calcium channel | 2 |
| 16640325 | 10.1021/jm050965z | Opioid receptor | 1 |
| 16640325 | 10.1021/jm050965z | Unchecked | 1 |
| 16640325 | 10.1021/jm050965z | Muscarinic acetylcholine receptor | 1 |
| 16640325 | 10.1021/jm050965z | Histamine H2 receptor | 1 |
| 16640325 | 10.1021/jm050965z | D(2) dopamine receptor | 1 |
| 16640325 | 10.1021/jm050965z | D(1A) dopamine receptor | 1 |
| 16640325 | 10.1021/jm050965z | Dopamine receptor | 1 |
| 16640325 | 10.1021/jm050965z | Cholecystokinin receptor type A | 1 |
| 16640325 | 10.1021/jm050965z | Beta-2 adrenergic receptor | 1 |
| 16640325 | 10.1021/jm050965z | Beta-1 adrenergic receptor | 1 |
| 16640325 | 10.1021/jm050965z | Adrenergic receptor alpha-1 | 1 |
| 16640325 | 10.1021/jm050965z | 5-hydroxytryptamine receptor 2A | 1 |
| 16640325 | 10.1021/jm050965z | 5-hydroxytryptamine receptor 1A | 1 |
| 16640325 | 10.1021/jm050965z | Serotonin (5-HT) receptor | 1 |
| 16640325 | 10.1021/jm050965z | C-C chemokine receptor type 3 | 1 |
| 16640325 | 10.1021/jm050965z | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine