Compound Detail
CHEMBL4748891
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Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
Basic Information
| ChEMBL ID | CHEMBL4748891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAVVASQPMQMZER-KNDPKJHZSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1197.5
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Ki 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL3217397 | Ki | 6.62 | 6.62 | 239.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 3.24 | nM | 8.49 | Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated ... | 27720326 |
| Mu-type opioid receptor | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity at human MOR transfected in CHO cells co-transfected with Gq... | 27720326 |
| C-C chemokine receptor type 5 | IC50 | = | 126.0 | nM | 6.9 | Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 ... | 27720326 |
| C-C chemokine receptor type 5 | Ki | = | 239.0 | nM | 6.62 | Displacement of [125I]MIP-1alpha from CCR5 receptor in rhesus monkey membrane in... | 27720326 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27720326 | 10.1016/j.bmc.2016.09.059 | Human immunodeficiency virus 1 | 7 |
| 27720326 | 10.1016/j.bmc.2016.09.059 | C-C chemokine receptor type 5 | 3 |
| 27720326 | 10.1016/j.bmc.2016.09.059 | Mu-type opioid receptor | 2 |
| 27720326 | 10.1016/j.bmc.2016.09.059 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine