Compound Detail
CHEMBL3577944
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CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(Cl)cc23)C1=O
Basic Information
| ChEMBL ID | CHEMBL3577944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEXJQUDODNDJEZ-GNRVTEMESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.1
MW (Da)
4.97
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.66 | 8.615 | 2.2 | 2 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at... | 25893046 |
| C-C chemokine receptor type 2 | IC50 | = | 2.7 | nM | 8.57 | Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-in... | 25893046 |
| C-C chemokine receptor type 5 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of [125I]MCP1-beta binding to CCR5 in human HT1080 cell membranes inc... | 25893046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25893046 | 10.1021/ml500505q | C-C chemokine receptor type 2 | 2 |
| 25893046 | 10.1021/ml500505q | C-C chemokine receptor type 5 | 1 |
| 25893046 | 10.1021/ml500505q | Mus musculus | 1 |
| 25893046 | 10.1021/ml500505q | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine