Compound Detail
CHEMBL1774951
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O=C(CCCCCCCCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
Basic Information
| ChEMBL ID | CHEMBL1774951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAWCJLWAXWTECZ-LGHBVLBESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
873.3
MW (Da)
11.54
ALogP
8
HBA
2
HBD
90.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.43
EC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.43 | 9.43 | 0.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.26 | 8.26 | 5.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.06 | 8.06 | 8.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.37 | nM | 9.43 | Displacement of [3H]U69563 from human kappa-opioid receptor expressed in CHO cel... | 21482470 |
| Kappa-type opioid receptor | EC50 | = | 5.5 | nM | 8.26 | Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed ... | 21482470 |
| Mu-type opioid receptor | Ki | = | 8.8 | nM | 8.06 | Displacement of [3H]DAMGO from human mu-opioid receptor expressed in CHO cells a... | 21482470 |
| Mu-type opioid receptor | EC50 | = | 130.0 | nM | 6.89 | Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as ... | 21482470 |
| Delta-type opioid receptor | Ki | = | 170.0 | nM | 6.77 | Displacement of [3H]naltrindole from human delta-opioid receptor expressed in CH... | 21482470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21482470 | 10.1016/j.bmc.2011.03.052 | Mu-type opioid receptor | 5 |
| 21482470 | 10.1016/j.bmc.2011.03.052 | Kappa-type opioid receptor | 5 |
| 21482470 | 10.1016/j.bmc.2011.03.052 | Unchecked | 2 |
| 21482470 | 10.1016/j.bmc.2011.03.052 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine