Compound Detail
CHEMBL5996398
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Cc1cc(F)ccc1-c1cc(C2CCCC(CC(=O)O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5996398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HENCBHAKHZDBGT-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
638.6
MW (Da)
8.92
ALogP
3
HBA
1
HBD
70.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.68 | 8.68 | 2.1 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.03 | 5.03 | 9400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 2.1 | nM | 8.68 | Receptor Binding Assay: The buffer solution for the receptor binding test was di... | - |
| Substance-P receptor | IC50 | = | 2.1 | nM | 8.68 | Receptor Binding Assay: The buffer solution for the receptor binding test was di... | - |
| Cytochrome P450 3A4 | IC50 | = | 9400.0 | nM | 5.03 | CYP3A4 Inhibition Assay: A dimethyl sulfoxide (DMSO) solution of a test compound... | - |
| Cytochrome P450 3A4 | IC50 | = | 9400.0 | nM | 5.03 | Inhibition Assay: A dimethyl sulfoxide (DMSO) solution of a test compound with a... | - |
Data from ChEMBL 36 via Core Engine