Compound Detail
CHEMBL3609619
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
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3609619 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ADPQCWUGLGBPRO-ISCRSJHHSA-N |
3
Targets
6
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
664.6
MW (Da)
4.76
ALogP
6
HBA
5
HBD
146.5
PSA (Ų)
0.12
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.54
EC50 2 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL4027 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.04 | 7.04 | 91.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 49.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 2.9 | nM | 8.54 | Displacement of [3H]-substance P from rat NK1 receptor transfected in CHO cells | 26212775 |
| Delta-type opioid receptor | EC50 | = | 91.0 | nM | 7.04 | Agonist activity at human delta opioid receptor transfected in HN9.10 cells by [... | 26212775 |
| Delta-type opioid receptor | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.1... | 26212775 |
| Mu-type opioid receptor | EC50 | = | 170.0 | nM | 6.77 | Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]G... | 26212775 |
| Mu-type opioid receptor | Ki | = | 180.0 | nM | 6.75 | Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cel... | 26212775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26212775 | 10.1016/j.bmcl.2015.06.030 | Mu-type opioid receptor | 4 |
| 26212775 | 10.1016/j.bmcl.2015.06.030 | Delta-type opioid receptor | 4 |
| 26212775 | 10.1016/j.bmcl.2015.06.030 | Substance-P receptor | 3 |
| 26212775 | 10.1016/j.bmcl.2015.06.030 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine