Compound Detail
CHEMBL285479
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C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL285479 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | FHZPGIUBXYVUOY-XDGMXVDYSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
802.9
MW (Da)
-2.00
ALogP
11
HBA
10
HBD
295.6
PSA (Ų)
0.06
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.92
IC50 2 meas. best 7.43
Ki 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.92 | 8.3433 | 1.2 | 3 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.43 | 7.43 | 36.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.43 | 6.43 | 371.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 5.9 | 5.9 | 1247.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.66 | 5.66 | 2171.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 1.202 | nM | 8.92 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 33998786 |
| Mu-type opioid receptor | EC50 | = | 3.981 | nM | 8.4 | Agonist activity at human recombinant MOR expressed in CHO cells by calcium mobi... | 26944625 |
| Mu-type opioid receptor | EC50 | = | 19.5 | nM | 7.71 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 33998786 |
| Mu-type opioid receptor | IC50 | = | 36.7 | nM | 7.43 | Binding affinity at mu opioid receptor (unknown origin) | 26656913 |
| Delta-type opioid receptor | EC50 | = | 371.54 | nM | 6.43 | Agonist activity at human recombinant DOR expressed in CHO cells by calcium mobi... | 26944625 |
| Delta-type opioid receptor | IC50 | = | 1247.0 | nM | 5.9 | Binding affinity at delta opioid receptor (unknown origin) | 26656913 |
| Mu-type opioid receptor | Ki | = | 2171.0 | nM | 5.66 | Binding affinity to MOP (unknown origin) | 34995453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33998786 | 10.1021/acs.jmedchem.0c02062 | Mu-type opioid receptor | 4 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Mu-type opioid receptor | 3 |
| 26944625 | 10.1016/j.bmc.2016.02.034 | Delta-type opioid receptor | 2 |
| 33998786 | 10.1021/acs.jmedchem.0c02062 | Nociceptin receptor | 2 |
| 33998786 | 10.1021/acs.jmedchem.0c02062 | Unchecked | 2 |
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Mu-type opioid receptor | 1 |
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Delta-type opioid receptor | 1 |
| 26944625 | 10.1016/j.bmc.2016.02.034 | Mu-type opioid receptor | 1 |
| 26944625 | 10.1016/j.bmc.2016.02.034 | Kappa-type opioid receptor | 1 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Rattus norvegicus | 1 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine