Compound Detail
CHEMBL48731
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CC(NC(=O)[C@@](C)(Cc1cc2ccccc2[nH]1)NC(=O)OC(c1ccccc1)C(C)C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL48731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNMBAOHWPPLFCR-RXEARMEOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
6.47
ALogP
3
HBA
3
HBD
83.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | IC50 | = | 1200.0 | nM | 5.92 | Compound was tested for binding affinity against human Tachykinin receptor 3 in ... | - |
| Substance-P receptor | IC50 | = | 1400.0 | nM | 5.85 | Compound was tested for binding affinity against human NK1 receptor | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00313-I | Neuromedin-K receptor | 1 |
| - | 10.1016/0960-894X(95)00313-I | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine