Compound Detail
CHEMBL2338743
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CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL2338743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IORJPTSIJDJGHA-WTOXNGCTSA-N |
4
Targets
7
Activities
3
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
4.02
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.29
EC50 2 meas. best 10.08
IC50 1 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.29 | 10.29 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 10.08 | 10.08 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 8.68 | 8.68 | 2.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.9 | nM | Mus musculus |
| Ke | 0.37 | nM | Mus musculus |
| Ke | 0.034 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.051 | nM | 10.29 | Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells | 23438330 |
| Kappa-type opioid receptor | EC50 | = | 0.083 | nM | 10.08 | Agonist activity at human KOR expressed in CHO cells assessed as stimulation of ... | 23438330 |
| Mu-type opioid receptor | Ki | = | 0.15 | nM | 9.82 | Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 ... | 23438330 |
| Kappa-type opioid receptor | Ki | = | 0.4 | nM | 9.4 | Displacement of [3H]U69593 from KOR in Hartley guinea pig membrane | 23438330 |
| Kappa-type opioid receptor | IC50 | = | 0.52 | nM | 9.28 | Agonist activity at kappa opioid receptor in guinea pig ileum assessed as inhibi... | 23438330 |
| Mu-type opioid receptor | Ki | = | 0.6 | nM | 9.22 | Displacement of [3H]DAMGO from MOR in Hartley guinea pig membrane | 23438330 |
| Mu-type opioid receptor | EC50 | = | 2.1 | nM | 8.68 | Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as st... | 23438330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23438330 | 10.1021/jm301543e | Kappa-type opioid receptor | 8 |
| 23438330 | 10.1021/jm301543e | Mu-type opioid receptor | 5 |
| 23438330 | 10.1021/jm301543e | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine