Compound Detail
CHEMBL5273273
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CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5273273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPEYZCWXIXFLRS-FIXZTSJVSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
2146.5
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.02
Ki 1 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.55 | 9.55 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.02 | 8.97 | 0.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.28 | nM | 9.55 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 ... | 26859603 |
| Kappa-type opioid receptor | EC50 | = | 0.95 | nM | 9.02 | Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assess... | 26859603 |
| Kappa-type opioid receptor | EC50 | = | 1.2 | nM | 8.92 | Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assess... | 26859603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26859603 | 10.1021/acs.jmedchem.5b00911 | Kappa-type opioid receptor | 3 |
| 26859603 | 10.1021/acs.jmedchem.5b00911 | Unchecked | 3 |
| 26859603 | 10.1021/acs.jmedchem.5b00911 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine