Compound Detail
CHEMBL1744389
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COc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1744389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBJYMZFLZDJYDG-SOVXRMODSA-N |
| Parent Compound | CHEMBL610545 |
| Active Moiety | CHEMBL610545 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
3.88
ALogP
4
HBA
2
HBD
57.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.18 | 8.115 | 6.6 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.39 | 5.995 | 411.0 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.75 | 5.58 | 1760.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 6.57 | nM | 8.18 | Ability to displace [3H]DADL from delta opioid receptor | 10617086 |
| Delta-type opioid receptor | Ki | = | 9.0 | nM | 8.05 | Ability to inhibit binding of SNC80 to delta opioid receptor | 10617086 |
| Mu-type opioid receptor | Ki | = | 411.0 | nM | 6.39 | Ability to inhibit binding of [3H]DAMGO to mu opioid receptor | 10617086 |
| Kappa-type opioid receptor | Ki | = | 1760.0 | nM | 5.75 | Ability to inhibit binding of U-69,593 to kappa opioid receptor | 10617086 |
| Mu-type opioid receptor | Ki | = | 2510.0 | nM | 5.6 | Ability to displace [3H]DAMGO from mu opioid receptor | 10617086 |
| Kappa-type opioid receptor | Ki | = | 3911.0 | nM | 5.41 | Ability to displace [3H]U-69593 from kappa opioid receptor | 10617086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10617086 | 10.1016/s0960-894x(99)00622-8 | Mu-type opioid receptor | 2 |
| 10617086 | 10.1016/s0960-894x(99)00622-8 | Delta-type opioid receptor | 2 |
| 10617086 | 10.1016/s0960-894x(99)00622-8 | Kappa-type opioid receptor | 2 |
| 10617086 | 10.1016/s0960-894x(99)00622-8 | Opioid receptors; mu & delta | 2 |
Data from ChEMBL 36 via Core Engine