Compound Detail
CHEMBL499004
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C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CCC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL499004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKMJMRIMFVWKOG-ZVQSSFJBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
8.07
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.89 | 8.775 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.13 | nM | 9.89 | Displacement of [125I]substance P human recombinant NK1 receptor expressed in CH... | 19354254 |
| Substance-P receptor | IC50 | = | 22.0 | nM | 7.66 | Displacement of [125I]substance P human recombinant NK1 receptor expressed in CH... | 19354254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19354254 | 10.1021/jm8016514 | Substance-P receptor | 3 |
| 19354254 | 10.1021/jm8016514 | Gerbillinae | 2 |
Data from ChEMBL 36 via Core Engine