Compound Detail
CHEMBL5289642
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CC1(C)SSC[C@@H](C(N)=O)NC(=O)[C@H]1NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1
Basic Information
| ChEMBL ID | CHEMBL5289642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWRSEICSTMDHPZ-BTVYXRGWSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
954.2
MW (Da)
-3.40
ALogP
13
HBA
15
HBD
413.7
PSA (Ų)
0.02
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.98
Ki 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.98 | 7.165 | 10.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.3 | nM | 8.89 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 ... | 26859603 |
| Kappa-type opioid receptor | EC50 | = | 10.5 | nM | 7.98 | Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assess... | 26859603 |
| Kappa-type opioid receptor | EC50 | = | 450.0 | nM | 6.35 | 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 | 2 |
Data from ChEMBL 36 via Core Engine