Compound Detail
CHEMBL2113296
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
COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4Cl)[C@@H](C2)N(C)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL2113296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZOINCAZOJZJFT-QVUVTZRVSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
535.1
MW (Da)
4.62
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.97
Ki 3 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.97 | 7.47 | 10.6 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.65 | 7.65 | 22.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.25 | 7.25 | 56.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.03 | 7.03 | 94.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.63 | nM | 9.2 | Displacement of [3H]DAMGO from human cloned mu opioid receptor | 17887741 |
| Mu-type opioid receptor | EC50 | = | 10.6 | nM | 7.97 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 17887741 |
| Kappa-type opioid receptor | Ki | = | 22.2 | nM | 7.65 | Displacement of [3H]U-69593 from human cloned kappa opioid receptor | 17887741 |
| Kappa-type opioid receptor | EC50 | = | 56.7 | nM | 7.25 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 17887741 |
| Delta-type opioid receptor | Ki | = | 94.1 | nM | 7.03 | Displacement of [3H]DPDPE from human cloned delta opioid receptor | 17887741 |
| Mu-type opioid receptor | EC50 | = | 106.0 | nM | 6.97 | 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 |
Data from ChEMBL 36 via Core Engine