Compound Detail
CHEMBL2398747
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CC(C)[C@@H](NC(=O)C1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
Basic Information
| ChEMBL ID | CHEMBL2398747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTGYFIZUYRNNRM-YKSBVNFPSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
435.0
MW (Da)
4.12
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Ki 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.85 | 8.725 | 1.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | Ki | = | 0.7 | nM | 9.15 | Binding Assay: For radioligand competition studies, a final concentration of 1x1... | - |
| C-C chemokine receptor type 1 | IC50 | = | 1.4 | nM | 8.85 | Binding affinity to human CCR1 | 23707259 |
| C-C chemokine receptor type 1 | IC50 | = | 2.5 | nM | 8.6 | Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced ch... | 23707259 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23707259 | 10.1016/j.bmcl.2013.04.079 | Unchecked | 2 |
| 23707259 | 10.1016/j.bmcl.2013.04.079 | Liver microsomes | 2 |
| 23707259 | 10.1016/j.bmcl.2013.04.079 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 23707259 | 10.1016/j.bmcl.2013.04.079 | C-C chemokine receptor type 1 | 2 |
| 23707259 | 10.1016/j.bmcl.2013.04.079 | ADMET | 1 |
| 23707259 | 10.1016/j.bmcl.2013.04.079 | Liver | 1 |
Data from ChEMBL 36 via Core Engine