Compound Detail
CHEMBL3334816
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CC[C@@H](C)NC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3334816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMKRUSAWHXIGES-HFXUHXBXSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
438.0
MW (Da)
3.91
ALogP
3
HBA
3
HBD
81.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Ki 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.52 | 8.37 | 3.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | Ki | = | 2.1 | nM | 8.68 | Binding Assay: For radioligand competition studies, a final concentration of 1x1... | - |
| C-C chemokine receptor type 1 | IC50 | = | 3.0 | nM | 8.52 | Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells | 25101488 |
| C-C chemokine receptor type 1 | IC50 | = | 6.0 | nM | 8.22 | Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition ... | 25101488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25101488 | 10.1021/jm5003167 | C-C chemokine receptor type 1 | 2 |
| 25101488 | 10.1021/jm5003167 | Liver microsome | 2 |
| 25101488 | 10.1021/jm5003167 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 25101488 | 10.1021/jm5003167 | Liver | 1 |
Data from ChEMBL 36 via Core Engine