Compound Detail
CHEMBL303868
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O=C(NCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL303868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXSYDFHVDJQICK-LJAQVGFWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
5.09
ALogP
2
HBA
3
HBD
77.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 6.64 | 6.64 | 227.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | IC50 | = | 14.0 | nM | 7.85 | Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chin... | 9873524 |
| Substance-P receptor | IC50 | = | 227.0 | nM | 6.64 | Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chin... | 9873524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873524 | 10.1016/s0960-894x(98)00395-3 | Substance-P receptor | 1 |
| 9873524 | 10.1016/s0960-894x(98)00395-3 | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine