Compound Detail
CHEMBL298247
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COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL298247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXPHGFUXQGFKRJ-NQVJXQQZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
655.6
MW (Da)
5.73
ALogP
7
HBA
1
HBD
80.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL3799 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Substance-K receptor CHEMBL2647 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Substance-P receptor CHEMBL3942 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | IC50 | = | 17.0 | nM | 7.77 | The compound was evaluated in vitro for its ability to displace [3H]SP from Tach... | 10937720 |
| Substance-K receptor | IC50 | = | 45.0 | nM | 7.35 | The compound was evaluated in vitro for its ability to displace [3H]SP from Tach... | 10937720 |
| Substance-P receptor | IC50 | = | 270.0 | nM | 6.57 | The compound was evaluated in vitro for its ability to displace [3H]SP from Tach... | 10937720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10937720 | 10.1016/s0960-894x(00)00324-3 | Substance-P receptor | 1 |
| 10937720 | 10.1016/s0960-894x(00)00324-3 | Substance-K receptor | 1 |
| 10937720 | 10.1016/s0960-894x(00)00324-3 | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine