Compound Detail
CHEMBL4466953
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Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc(C)c1O
Basic Information
| ChEMBL ID | CHEMBL4466953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUUZJWCRKGWBIB-DZUOILHNSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
599.7
MW (Da)
1.81
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
EC50 1 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.02 | 8.02 | 9.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.33 | 5.33 | 4650.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.28 | 5.28 | 5257.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 4.98 | nM | 8.3 | Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membr... | 31276897 |
| Mu-type opioid receptor | EC50 | = | 9.55 | nM | 8.02 | Agonist activity at human recombinant MOR expressed in CHO cells co-expressing C... | 31276897 |
| Kappa-type opioid receptor | Ki | = | 4650.0 | nM | 5.33 | Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cell mem... | 31276897 |
| Delta-type opioid receptor | Ki | = | 5257.0 | nM | 5.28 | Displacement of [3H]deltrophin-2 from human recombinant DOR expressed in CHO cel... | 31276897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31276897 | 10.1016/j.ejmech.2019.06.077 | Mu-type opioid receptor | 3 |
| 31276897 | 10.1016/j.ejmech.2019.06.077 | No relevant target | 2 |
| 31276897 | 10.1016/j.ejmech.2019.06.077 | Delta-type opioid receptor | 1 |
| 31276897 | 10.1016/j.ejmech.2019.06.077 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine