Compound Detail
CHEMBL370398
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(C)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1O
Basic Information
| ChEMBL ID | CHEMBL370398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHKFIUAMEUVMNR-FHRQCFKPSA-N |
4
Targets
4
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
Kd 2 meas. best 10.47
Ki 2 meas. best 10.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Kd | 10.47 | 10.47 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 10.04 | 10.04 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Kd | 6.95 | 6.95 | 112.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Kd | = | 0.03388 | nM | 10.47 | Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens | 16335927 |
| Delta-type opioid receptor | Ki | = | 0.092 | nM | 10.04 | Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synapt... | 16335927 |
| Mu-type opioid receptor | Ki | = | 2.28 | nM | 8.64 | Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synapto... | 16335927 |
| Mu-type opioid receptor | Kd | = | 112.2 | nM | 6.95 | Displacement of endomorphin-2 from mu opioid receptor in guinea pig ileum | 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