Compound Detail
CHEMBL173231
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(CN1CCOCC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL173231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXOFDARLDVKZQB-QHCPKHFHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
555.5
MW (Da)
4.77
ALogP
4
HBA
2
HBD
74.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.7 | 8.52 | 2.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 2.0 | nM | 8.7 | Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO ... | 7535362 |
| Substance-P receptor | IC50 | = | 3.5 | nM | 8.46 | Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was ... | 7535362 |
| Substance-P receptor | IC50 | = | 4.0 | nM | 8.4 | 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