Compound Detail
CHEMBL2304424
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C[C@@]12Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(NC(=O)CSSCC(=O)N[C@@]13CCC(=O)[C@]4(C)Oc5c(O)ccc6c5[C@@]41CCN(CC1CC1)[C@@H]3C6)CCC2=O
Basic Information
| ChEMBL ID | CHEMBL2304424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHHKGYXJJAWJDM-FIYJTVGMSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
855.1
MW (Da)
4.47
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 3 meas. best 8.85
Kd 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL3041 | Kd | 9.4 | 9.4 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL3041 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Kd | = | 0.4 | nM | 9.4 | Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO expressed as Kd | - |
| Mu-type opioid receptor | IC50 | = | 1.4 | nM | 8.85 | Inhibitory activity against Opioid receptor mu 1 binding to bovine striatal memb... | - |
| Delta-type opioid receptor | IC50 | = | 5.3 | nM | 8.28 | Inhibitory activity against Opioid receptor delta 1 binding to bovine striatal m... | - |
| Kappa-type opioid receptor | IC50 | = | 7.7 | nM | 8.11 | Inhibitory activity against Opioid receptor kappa1 binding to bovine striatal me... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00287-4 | Mu-type opioid receptor | 5 |
| - | 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