Compound Detail
CHEMBL54931
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CS(=O)(=O)NCC1(c2ccccc2)CCN(C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL54931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDDNZYHWARLMKA-NDEPHWFRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
604.6
MW (Da)
4.78
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.42 | 6.42 | 382.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 382.0 | nM | 6.42 | Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian... | 9873446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873446 | 10.1016/s0960-894x(98)00319-9 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine