Compound Detail
CHEMBL53312
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CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccc(Cl)c(Cl)c3)NCc3ccccc3)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL53312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MERHBTZUAONODB-MHZLTWQESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
602.6
MW (Da)
5.01
ALogP
5
HBA
1
HBD
79.0
PSA (Ų)
0.37
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 1.0 | nM | 9.0 | Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian... | 9873446 |
| Substance-P receptor | IC50 | = | 1.0 | nM | 9.0 | Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ova... | 9873445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873446 | 10.1016/s0960-894x(98)00319-9 | Substance-P receptor | 1 |
| 9873445 | 10.1016/s0960-894x(98)00320-5 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine