Compound Detail
CHEMBL290701
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O=C(CSSCC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL290701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYNYZGWJRWHWPG-CTHHFRLWSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
827.0
MW (Da)
3.69
ALogP
12
HBA
4
HBD
157.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL3041 | IC50 | 8.48 | 8.445 | 3.3 | 2 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.62 | 7.62 | 23.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 3.29 | nM | 8.48 | Evaluation for the inhibition of mu opioid binding to bovine striatal membranes ... | 7515442 |
| Mu-type opioid receptor | IC50 | = | 3.9 | nM | 8.41 | Inhibitory activity against Opioid receptor mu 1 binding to bovine striatal memb... | - |
| Kappa-type opioid receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibitory activity against Opioid receptor kappa1 binding to bovine striatal me... | - |
| Kappa-type opioid receptor | IC50 | = | 9.98 | nM | 8.0 | Evaluation for the inhibition of kappa opioid binding to bovine striatal membran... | 7515442 |
| Delta-type opioid receptor | IC50 | = | 24.0 | nM | 7.62 | Inhibitory activity against Opioid receptor delta 1 binding to bovine striatal m... | - |
| Delta-type opioid receptor | IC50 | = | 23.8 | nM | 7.62 | Evaluation for the inhibition of delta opioid binding to bovine striatal membran... | 7515442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7515442 | 10.1021/jm00037a008 | Mu-type opioid receptor | 5 |
| 7515442 | 10.1021/jm00037a008 | Delta-type opioid receptor | 2 |
| 7515442 | 10.1021/jm00037a008 | Kappa-type opioid receptor | 2 |
| - | 10.1016/0960-894X(95)00287-4 | Mu-type opioid receptor | 1 |
| - | 10.1016/0960-894X(95)00287-4 | Delta-type opioid receptor | 1 |
| - | 10.1016/0960-894X(95)00287-4 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine