Compound Detail
CHEMBL33050
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CCC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
Basic Information
| ChEMBL ID | CHEMBL33050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEZHPIKXSPGSNL-DFVQGABXSA-N |
| Parent Compound | CHEMBL1178571 |
| Active Moiety | CHEMBL1178571 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
473.7
MW (Da)
6.71
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| C-C chemokine receptor type 1 CHEMBL3872 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 2.8 | nM | 8.55 | Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors. | 11311066 |
| C-C chemokine receptor type 1 | IC50 | = | 270.0 | nM | 6.57 | Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors. | 11311066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11311066 | 10.1021/jm0004244 | C-C chemokine receptor type 1 | 2 |
Data from ChEMBL 36 via Core Engine