Compound Detail
CHEMBL173396
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O=C(Cc1ccncc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL173396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLYXXIQMNMOLJZ-DEOSSOPVSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.5
MW (Da)
6.07
ALogP
3
HBA
2
HBD
74.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.4 | 8.9 | 0.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.4 | nM | 9.4 | Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO ... | 7535362 |
| Substance-P receptor | IC50 | = | 0.5 | nM | 9.3 | Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was ... | 7535362 |
| Substance-P receptor | IC50 | = | 10.0 | nM | 8.0 | 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 |
| 7535362 | 10.1021/jm00006a012 | Mustela putorius furo | 4 |
| 7535362 | 10.1021/jm00006a012 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine