Compound Detail
CHEMBL436753
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CCN1CCC(C(=O)NC2(C(=O)O)CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL436753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGYLUOKAHBFLCH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
576.1
MW (Da)
5.72
ALogP
5
HBA
2
HBD
82.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 8 CHEMBL4596 | Ki | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 8 | Ki | = | 23.0 | nM | 7.64 | Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells | 16640325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16640325 | 10.1021/jm050965z | Caco-2 | 3 |
| 16640325 | 10.1021/jm050965z | Voltage-gated L-type calcium channel | 2 |
| 16640325 | 10.1021/jm050965z | Cytochrome P450 3A4 | 1 |
| 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16640325 | 10.1021/jm050965z | C-C chemokine receptor type 8 | 1 |
Data from ChEMBL 36 via Core Engine