Compound Detail
CHEMBL299528
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CN(c1ccccc1C1CCN(C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)CC1)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL299528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGOIUIRYGONMSH-NDEPHWFRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
604.6
MW (Da)
5.47
ALogP
5
HBA
1
HBD
79.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 61.0 | nM | 7.21 | 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