Compound Detail
CHEMBL1790897
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C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)C2C(=O)[C@@H](Cc3c2[nH]c2ccccc32)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCC2C(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL1790897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMVYIQDSADIRCD-RWFBHVPDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
840.0
MW (Da)
4.18
ALogP
7
HBA
6
HBD
186.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 28.0 | nM | 7.55 | Tested for binding affinity against Tachykinin receptor 1 | 11052787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11052787 | 10.1021/jm000316h | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine