Compound Detail
CHEMBL348011
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N=C(N)Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL348011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCHDVGQXNBBRIN-NQOKDMIQSA-N |
| Parent Compound | CHEMBL1184414 |
| Active Moiety | CHEMBL1184414 |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
1.79
ALogP
6
HBA
5
HBD
127.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.15 | 9.075 | 0.7 | 2 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.21 | 8.21 | 6.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.73 | 7.73 | 18.7 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.58 | 7.58 | 26.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 170.0 | nM | Mus musculus |
| Ke | 500.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.7 | nM | 9.15 | Binding affinity for kappa opioid receptor was measured using [3H]U-69593 | 12565965 |
| Kappa-type opioid receptor | Ki | = | 1.0 | nM | 9.0 | Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pi... | 12565965 |
| Mu-type opioid receptor | Ki | = | 6.1 | nM | 8.21 | Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pi... | 12565965 |
| Delta-type opioid receptor | Ki | = | 6.5 | nM | 8.19 | Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pi... | 12565965 |
| Delta-type opioid receptor | Ki | = | 18.7 | nM | 7.73 | Binding affinity to delta opioid receptor was measured using [3H]DADLE | 12565965 |
| Mu-type opioid receptor | Ki | = | 26.0 | nM | 7.58 | Binding affinity to mu opioid receptor was measured using [3H]DAMGO | 12565965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Mu-type opioid receptor | 5 |
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Delta-type opioid receptor | 3 |
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Kappa-type opioid receptor | 3 |
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Opioid receptors; mu & delta | 1 |
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine