Compound Detail
CHEMBL607010
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@H]3[C@H]1C5)C[C@H]1[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2C)[C@H]4O5
Basic Information
| ChEMBL ID | CHEMBL607010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQDLQNNQZHIEQC-MSLLCSOGSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
4.03
ALogP
6
HBA
3
HBD
81.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor (mu and kappa) CHEMBL2111465 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | - | - | Cavia porcellus |
| Ke | - | - | Cavia porcellus |
| Ke | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor (mu and kappa) | IC50 | = | 53.0 | nM | 7.28 | Agonistic activity in guinea pig ileal longitudinal muscle | 2832604 |
| Delta-type opioid receptor | IC50 | = | 52.0 | nM | 7.28 | Agonistic activity in mouse vas deferens | 2832604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2832604 | 10.1021/jm00399a026 | Opioid receptor (mu and kappa) | 4 |
| 2832604 | 10.1021/jm00399a026 | Delta-type opioid receptor | 4 |
| 2832604 | 10.1021/jm00399a026 | Unchecked | 2 |
| 2832604 | 10.1021/jm00399a026 | Kappa-type opioid receptor | 1 |
| 2832604 | 10.1021/jm00399a026 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine