Compound Detail
CHEMBL1797689
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Basic Information
| ChEMBL ID | CHEMBL1797689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKSUUZMNWGEVRC-VAMGGRTRSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
2.15
ALogP
4
HBA
2
HBD
60.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 10.42 | 10.42 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.85 | 9.85 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.11 | 9.11 | 0.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.58 | 8.58 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.038 | nM | 10.42 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum h... | 21641798 |
| Mu-type opioid receptor | Ki | = | 0.14 | nM | 9.85 | Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain homoge... | 21641798 |
| Kappa-type opioid receptor | Ki | = | 0.648 | nM | 9.19 | Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO c... | 27079125 |
| Mu-type opioid receptor | Ki | = | 0.769 | nM | 9.11 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 27079125 |
| Unchecked | Ki | = | 1.82 | nM | 8.74 | Displacement of [3H]NTI from delta opioid receptor in guinea pig forebrain homog... | 21641798 |
| Delta-type opioid receptor | Ki | = | 2.62 | nM | 8.58 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 27079125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21641798 | 10.1016/j.bmcl.2011.04.147 | Unchecked | 2 |
| 27079125 | 10.1016/j.bmc.2016.03.040 | Unchecked | 2 |
| 21641798 | 10.1016/j.bmcl.2011.04.147 | Mu-type opioid receptor | 1 |
| 21641798 | 10.1016/j.bmcl.2011.04.147 | Kappa-type opioid receptor | 1 |
| 21641798 | 10.1016/j.bmcl.2011.04.147 | Opioid receptor (mu and kappa) | 1 |
| 27079125 | 10.1016/j.bmc.2016.03.040 | Mu-type opioid receptor | 1 |
| 27079125 | 10.1016/j.bmc.2016.03.040 | Delta-type opioid receptor | 1 |
| 27079125 | 10.1016/j.bmc.2016.03.040 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine