Compound Detail
CHEMBL4465351
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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](N(C)S(C)(=O)=O)C1
Basic Information
| ChEMBL ID | CHEMBL4465351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOMDNJVIZCGTRR-IVAOSVALSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
2.56
ALogP
5
HBA
1
HBD
90.0
PSA (Ų)
0.58
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 5.8 | 5.8 | 1570.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 67.0 | mL.min-1.kg-1 | Mus musculus |
| F | 11.0 | % | 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 | = | 1.4 | nM | 8.85 | Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins | 30891130 |
| C-C chemokine receptor type 5 | IC50 | = | 1570.0 | nM | 5.8 | Antagonist activity at CCR5 (unknown origin) expressed in human HT1080 cells ass... | 30891130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30891130 | 10.1021/acsmedchemlett.8b00439 | ADMET | 4 |
| 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