Compound Detail
CHEMBL607068
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL607068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMHKQZZWOMGKBX-IAYRCESESA-N |
4
Targets
6
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
2.49
ALogP
7
HBA
2
HBD
122.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.55
Ki 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL3041 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 9.27 | 9.27 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 3.3 | nM | Homo sapiens |
| Ke | 1.4 | nM | Homo sapiens |
| Ke | 0.13 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells | 16913723 |
| Mu-type opioid receptor | IC50 | = | 0.28 | nM | 9.55 | Binding affinity against mu opioid receptor from calf frontal cortex. | 7693944 |
| Delta-type opioid receptor | Ki | = | 0.54 | nM | 9.27 | Displacement of [3H]Cl-DPDPE from human recombinant DOR expressed in CHO cells | 16913723 |
| Delta-type opioid receptor | IC50 | = | 3.5 | nM | 8.46 | Binding affinity against delta opioid receptor from calf frontal cortex. | 7693944 |
| Kappa-type opioid receptor | Ki | = | 5.5 | nM | 8.26 | Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells | 16913723 |
| Kappa-type opioid receptor | IC50 | = | 6.6 | nM | 8.18 | Binding affinity against kappa opioid receptor from calf frontal cortex. | 7693944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913723 | 10.1021/jm0604777 | Kappa-type opioid receptor | 2 |
| 16913723 | 10.1021/jm0604777 | Delta-type opioid receptor | 2 |
| 16913723 | 10.1021/jm0604777 | Mu-type opioid receptor | 2 |
| 7693944 | 10.1021/jm00073a015 | Mu-type opioid receptor | 1 |
| 7693944 | 10.1021/jm00073a015 | Delta-type opioid receptor | 1 |
| 7693944 | 10.1021/jm00073a015 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine