Compound Detail
CHEMBL72234
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CSN1CC2(CCN(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL72234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMHCJHSBHKJKCC-NDEPHWFRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
690.7
MW (Da)
7.70
ALogP
5
HBA
2
HBD
77.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.58 | nM | 9.24 | 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