Compound Detail
CHEMBL198646
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
Basic Information
| ChEMBL ID | CHEMBL198646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHLLDLLKRUGXCV-FHRQCFKPSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
939.2
MW (Da)
4.67
ALogP
11
HBA
7
HBD
237.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.8
Kd 1 meas. best 10.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Kd | 10.6 | 10.6 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.81 | 8.81 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Kd | = | 0.02512 | nM | 10.6 | Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens | 16335927 |
| Delta-type opioid receptor | Ki | = | 0.16 | nM | 9.8 | Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synapt... | 16335927 |
| Mu-type opioid receptor | Ki | = | 1.56 | nM | 8.81 | Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synapto... | 16335927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16335927 | 10.1021/jm050377l | Delta-type opioid receptor | 4 |
| 16335927 | 10.1021/jm050377l | Mu-type opioid receptor | 4 |
| 16335927 | 10.1021/jm050377l | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine