Compound Detail
CHEMBL5948749
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
Cc1ccccc1-c1cc(C2CCC(CC(=O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5948749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLJIWCZSOWTRAR-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
620.6
MW (Da)
8.78
ALogP
3
HBA
1
HBD
70.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.63 | 8.63 | 2.4 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.16 | 5.16 | 6900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 2.35 | nM | 8.63 | Receptor Binding Assay: The buffer solution for the receptor binding test was di... | - |
| Substance-P receptor | IC50 | = | 2.35 | nM | 8.63 | Receptor Binding Assay: The buffer solution for the receptor binding test was di... | - |
| Cytochrome P450 3A4 | IC50 | = | 6900.0 | nM | 5.16 | CYP3A4 Inhibition Assay: A dimethyl sulfoxide (DMSO) solution of a test compound... | - |
| Cytochrome P450 3A4 | IC50 | = | 6900.0 | nM | 5.16 | Inhibition Assay: A dimethyl sulfoxide (DMSO) solution of a test compound with a... | - |
Data from ChEMBL 36 via Core Engine