Compound Detail
CHEMBL397035
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Basic Information
| ChEMBL ID | CHEMBL397035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNQVNINMHSUQSR-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
5.77
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.69
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.34
EC50 2 meas. best 9.42
IC50 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.34 | 10.34 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.42 | 9.42 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.36 | 9.36 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.046 | nM | 10.34 | Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO c... | 17276685 |
| Mu-type opioid receptor | Ki | = | 0.11 | nM | 9.96 | Displacement of [3H]DAMGO from human mu opioid receptors expressed in CHO cell m... | 17276685 |
| Kappa-type opioid receptor | EC50 | = | 0.38 | nM | 9.42 | Agonist activity at huma kappa opioid receptor expressed in CHO cells assessed a... | 17276685 |
| Mu-type opioid receptor | EC50 | = | 0.44 | nM | 9.36 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 17276685 |
| Delta-type opioid receptor | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]naltrindole from human delta opioid receptors expressed in C... | 17276685 |
| Mu-type opioid receptor | IC50 | = | 6.4 | nM | 8.19 | Antagonist activity at human mu opioid receptor expressed in CHO cells assessed ... | 17276685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17276685 | 10.1016/j.bmcl.2007.01.013 | Mu-type opioid receptor | 5 |
| 17276685 | 10.1016/j.bmcl.2007.01.013 | Kappa-type opioid receptor | 4 |
| 17276685 | 10.1016/j.bmcl.2007.01.013 | Delta-type opioid receptor | 1 |
| 17276685 | 10.1016/j.bmcl.2007.01.013 | Opioid receptors; mu & kappa | 1 |
| 17276685 | 10.1016/j.bmcl.2007.01.013 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine