Compound Detail
CHEMBL3086836
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COc1cccc(/C=C/C[n+]2c(C)c(P(=S)(c3ccccc3)c3ccccc3)n3ccccc32)c1.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3086836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDDQRAOCRZDYEI-UNGNXWFZSA-M |
| Parent Compound | CHEMBL3140243 |
| Active Moiety | CHEMBL3140243 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
5.01
ALogP
3
HBA
0
HBD
17.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide S receptor CHEMBL5162 | IC50 | 8.49 | 7.725 | 3.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide S receptor | IC50 | = | 3.2 | nM | 8.49 | Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO... | 24171469 |
| Neuropeptide S receptor | IC50 | = | 110.0 | nM | 6.96 | 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 | 2 |
Data from ChEMBL 36 via Core Engine