Compound Detail
CHEMBL175224
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O=C(CCc1ccncc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL175224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAVQUKCTJVLFSB-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
6.46
ALogP
3
HBA
2
HBD
74.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.33 | 9.33 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.47 | nM | 9.33 | Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was ... | 7535362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7535362 | 10.1021/jm00006a012 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine