Compound Detail
CHEMBL120781
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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL120781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMJWVPKRILZJBH-FQEVSTJZSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.4
MW (Da)
5.45
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.66 | 8.42 | 2.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 2.2 | nM | 8.66 | Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO ... | 7535362 |
| Substance-P receptor | IC50 | = | 3.1 | nM | 8.51 | Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was ... | 7535362 |
| Substance-P receptor | IC50 | = | 3.09 | nM | 8.51 | Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... | 9733486 |
| 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 |
| 9733486 | 10.1021/jm9700171 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine