Compound Detail
CHEMBL169439
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
Cc1cccc(C)c1C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL169439 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VHVQYLMFXQIOOO-FZSYDCBLSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
811.0
MW (Da)
-0.66
ALogP
10
HBA
10
HBD
301.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.84
Ki 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 6.96 | 6.96 | 111.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.71 | 5.71 | 1956.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.08 | 5.08 | 8214.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 111.0 | nM | 6.96 | Binding affinity against Opioid receptor delta 1 using [3H]DT in rat brain synap... | 11958984 |
| Delta-type opioid receptor | IC50 | = | 145.0 | nM | 6.84 | In vitro biological activity by electrically induced smooth muscle contractions ... | 11958984 |
| Mu-type opioid receptor | Ki | = | 1956.0 | nM | 5.71 | Binding affinity against Opioid receptor mu 1 using [3H]DAMGO in rat brain synap... | 11958984 |
| Mu-type opioid receptor | IC50 | = | 8214.0 | nM | 5.08 | In vitro biological activity by electrically induced smooth muscle contractions ... | 11958984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11958984 | 10.1016/s0960-894x(02)00035-5 | Mu-type opioid receptor | 3 |
| 11958984 | 10.1016/s0960-894x(02)00035-5 | Delta-type opioid receptor | 2 |
| 11958984 | 10.1016/s0960-894x(02)00035-5 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine