Compound Detail
CHEMBL319700
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COc1ccc(C[C@@H]2C[C@@H](NCc3ccnc4ccccc34)CCN2C(=O)c2cc(C)cc(C)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL319700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJKPUNUCNIPOHX-WUFINQPMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
5.87
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 14.0 | nM | 7.85 | Binding affinity against NK1 receptor by displacement of [3H]SP from bovine reti... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00563-X | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine