Compound Detail
CHEMBL2112675
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O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)CN1
Basic Information
| ChEMBL ID | CHEMBL2112675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHSFDHVDDFKHMZ-IGBKUBFESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
633.7
MW (Da)
3.58
ALogP
4
HBA
5
HBD
132.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 7.7 | 7.7 | 19.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 19.95 | nM | 7.7 | Binding affinity towards Tachykinin receptor 2 | 11063600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11063600 | 10.1021/jm0010217 | Substance-K receptor | 2 |
Data from ChEMBL 36 via Core Engine