Compound Detail
CHEMBL3086834
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Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C(=O)Cc1ccccc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL3086834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXPZFDWGJMGDRM-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3140236 |
| Active Moiety | CHEMBL3140236 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
4.17
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide S receptor CHEMBL5162 | IC50 | 7.89 | 6.89 | 13.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide S receptor | IC50 | = | 13.0 | nM | 7.89 | Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO... | 24171469 |
| Neuropeptide S receptor | IC50 | = | 80.0 | nM | 7.1 | Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO... | 24171469 |
| Neuropeptide S receptor | IC50 | = | 2100.0 | nM | 5.68 | Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO... | 24171469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24171469 | 10.1021/jm400904m | Neuropeptide S receptor | 3 |
Data from ChEMBL 36 via Core Engine