Compound Detail
CHEMBL485605
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
CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL485605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJGYEDILSGGSMK-NUINQRJCSA-N |
6
Targets
6
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.09
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.71
IC50 1 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.71 | 9.71 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.65 | 9.65 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.23 | 9.23 | 0.6 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.01 | 7.01 | 96.5 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 6.12 | 6.12 | 751.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.2 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.195 | nM | 9.71 | Binding affinity to kappa opioid receptor | 20478711 |
| Kappa-type opioid receptor | Ki | = | 0.225 | nM | 9.65 | Displacement of [3H]U69593 from guinea pig cerebellum kappa opioid receptor | 19962305 |
| Kappa-type opioid receptor | IC50 | = | 0.55 | nM | 9.26 | Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as ... | 18829333 |
| Mu-type opioid receptor | Ki | = | 0.582 | nM | 9.23 | Displacement of [3H]DAMGO from guinea pig forebrain mu opioid receptor | 19962305 |
| Unchecked | Ki | = | 96.5 | nM | 7.01 | Displacement of [3H]NTI from guinea pig forebrain delta opioid receptor | 19962305 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 751.0 | nM | 6.12 | Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibitio... | 28051300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18829333 | 10.1016/j.bmc.2008.09.011 | Mus musculus | 4 |
| 18829333 | 10.1016/j.bmc.2008.09.011 | Kappa-type opioid receptor | 2 |
| 28051300 | 10.1021/acs.jmedchem.6b01418 | No relevant target | 2 |
| 19962305 | 10.1016/j.bmcl.2009.11.027 | Kappa-type opioid receptor | 1 |
| 19962305 | 10.1016/j.bmcl.2009.11.027 | Mu-type opioid receptor | 1 |
| 19962305 | 10.1016/j.bmcl.2009.11.027 | Unchecked | 1 |
| 20478711 | 10.1016/j.bmc.2010.04.069 | Kappa-type opioid receptor | 1 |
| 20478711 | 10.1016/j.bmc.2010.04.069 | Unchecked | 1 |
| 28051300 | 10.1021/acs.jmedchem.6b01418 | Orexin/Hypocretin receptor type 1 | 1 |
| 28051300 | 10.1021/acs.jmedchem.6b01418 | Orexin receptor type 2 | 1 |
| 28051300 | 10.1021/acs.jmedchem.6b01418 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine