Compound Detail
CHEMBL3233178
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CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1
Basic Information
| ChEMBL ID | CHEMBL3233178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZYUPKXEHNEFIY-NRDMVMEKSA-N |
2
Targets
4
Activities
1
Assay Types
10
PK Parameters
14
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
2.96
ALogP
5
HBA
1
HBD
86.8
PSA (Ų)
0.60
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.74 | 8.69 | 1.8 | 3 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 5.79 | 5.79 | 1636.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 70.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 3.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 70.0 | mL.min-1.kg-1 | Mus musculus |
| F | 16.0 | % | Mus musculus |
| F | 1.0 | % | Rattus norvegicus |
| F | 9.0 | % | Macaca fascicularis |
| F | 51.0 | % | Canis lupus familiaris |
| F | 16.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 1.8 | nM | 8.74 | Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC | 24613378 |
| C-C chemokine receptor type 2 | IC50 | = | 1.8 | nM | 8.74 | Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins | 30891130 |
| C-C chemokine receptor type 2 | IC50 | = | 2.6 | nM | 8.59 | Antagonist activity at CCR2 in human monocytes assessed as reduction of chemotax... | 24613378 |
| C-C chemokine receptor type 5 | IC50 | = | 1636.0 | nM | 5.79 | Antagonist activity at CCR5 (unknown origin) expressed in human HT1080 cells ass... | 30891130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Mus musculus | 4 |
| 30891130 | 10.1021/acsmedchemlett.8b00439 | ADMET | 4 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | C-C chemokine receptor type 2 | 2 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Unchecked | 2 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Rattus norvegicus | 2 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Cynomolgus monkey | 2 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Canis familiaris | 2 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Liver microsome | 1 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Caco-2 | 1 |
| 30891130 | 10.1021/acsmedchemlett.8b00439 | C-C chemokine receptor type 2 | 1 |
| 30891130 | 10.1021/acsmedchemlett.8b00439 | C-C chemokine receptor type 5 | 1 |
| 30891130 | 10.1021/acsmedchemlett.8b00439 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30891130 | 10.1021/acsmedchemlett.8b00439 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine