Compound Detail
CHEMBL367034
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FC(F)(F)c1cccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL367034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWWHAAGOCFCRFY-SVBPBHIXSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
6.52
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.28 | 6.7467 | 53.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 53.0 | nM | 7.28 | Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was ... | 7535362 |
| Substance-P receptor | IC50 | = | 53.0 | nM | 7.28 | Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO ... | 7535362 |
| Substance-P receptor | IC50 | = | 2100.0 | nM | 5.68 | Binding affinity against Gln165Ala mutant type human Tachykinin receptor 1 expre... | 7535362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7535362 | 10.1021/jm00006a012 | Substance-P receptor | 4 |
Data from ChEMBL 36 via Core Engine