Compound Detail
CHEMBL2114965
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COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[S@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL2114965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWSBBXFLRGQFQP-PWOKGZDBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
673.7
MW (Da)
6.03
ALogP
7
HBA
0
HBD
83.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL3799 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | IC50 | = | 520.0 | nM | 6.28 | 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