Compound Detail
CHEMBL2113299
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COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL2113299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJWLZVHHANRDDX-WJCIMCJESA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
3.88
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.58
Ki 3 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.58 | 7.125 | 26.0 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.88 | 6.88 | 133.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.88 | 6.88 | 133.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.87 | nM | 9.06 | Displacement of [3H]DAMGO from human cloned mu opioid receptor | 17887741 |
| Mu-type opioid receptor | EC50 | = | 26.0 | nM | 7.58 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 17887741 |
| Kappa-type opioid receptor | Ki | = | 58.0 | nM | 7.24 | Displacement of [3H]U-69593 from human cloned kappa opioid receptor | 17887741 |
| Kappa-type opioid receptor | EC50 | = | 133.0 | nM | 6.88 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 17887741 |
| Delta-type opioid receptor | Ki | = | 133.0 | nM | 6.88 | Displacement of [3H]DPDPE from human cloned delta opioid receptor | 17887741 |
| Mu-type opioid receptor | EC50 | = | 214.0 | nM | 6.67 | Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... | 17887741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17887741 | 10.1021/jm070255o | Mu-type opioid receptor | 4 |
| 17887741 | 10.1021/jm070255o | Kappa-type opioid receptor | 3 |
| 17887741 | 10.1021/jm070255o | Delta-type opioid receptor | 2 |
| 17887741 | 10.1021/jm070255o | Opioid receptors; mu & delta | 1 |
| 17887741 | 10.1021/jm070255o | Opioid receptors; mu & kappa | 1 |
Data from ChEMBL 36 via Core Engine