Compound Detail
CHEMBL607403
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1nc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL607403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DANFDLDCLSODGV-IGKIAQTJSA-N |
4
Targets
7
Activities
4
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
3.07
ALogP
5
HBA
4
HBD
124.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.17
EC50 1 meas. best 6.97
IC50 1 meas. best 6.97
Kd 1 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 10.17 | 10.17 | 0.1 | 2 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 8.32 | 8.32 | 4.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.26 | 8.26 | 5.5 | 2 |
| Mu-type opioid receptor CHEMBL4354 | EC50 | 6.97 | 6.97 | 107.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.97 | 6.97 | 107.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 4.78 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.067 | nM | 10.17 | Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synapto... | 11806723 |
| Delta-type opioid receptor | Ki | = | 0.067 | nM | 10.17 | Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synap... | 12459023 |
| Delta-type opioid receptor | Kd | = | 4.786 | nM | 8.32 | Negative logarithm of the molar concentration required to double the agonist con... | 11806723 |
| Mu-type opioid receptor | Ki | = | 5.49 | nM | 8.26 | Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1 | 11806723 |
| Mu-type opioid receptor | Ki | = | 5.49 | nM | 8.26 | Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptoso... | 12459023 |
| Mu-type opioid receptor | EC50 | = | 107.15 | nM | 6.97 | Negative logarithm of the molar concentration of an agonist to produce 50% of th... | 11806723 |
| Mu-type opioid receptor | IC50 | = | 107.5 | nM | 6.97 | In vitro inhibitory activity against electrically evoked contractions of guinea ... | 12459023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11806723 | 10.1021/jm010449i | Delta-type opioid receptor | 2 |
| 11806723 | 10.1021/jm010449i | Mu-type opioid receptor | 2 |
| 12459023 | 10.1021/jm020336e | Delta-type opioid receptor | 2 |
| 12459023 | 10.1021/jm020336e | Mu-type opioid receptor | 2 |
| 12459023 | 10.1021/jm020336e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine