Compound Detail
CHEMBL5865029
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Cc1ccccc1-c1cc(C2CCC(CC(=O)O)CC2)nc(C#N)c1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5865029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXOBEDAYMSZORF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
645.6
MW (Da)
8.66
ALogP
4
HBA
1
HBD
94.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.56 | 8.56 | 2.8 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.51 | 5.51 | 3100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 2.78 | nM | 8.56 | Receptor Binding Assay: The buffer solution for the receptor binding test was di... | - |
| Substance-P receptor | IC50 | = | 2.78 | nM | 8.56 | Receptor Binding Assay: The buffer solution for the receptor binding test was di... | - |
| Cytochrome P450 3A4 | IC50 | = | 3100.0 | nM | 5.51 | CYP3A4 Inhibition Assay: A dimethyl sulfoxide (DMSO) solution of a test compound... | - |
| Cytochrome P450 3A4 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition Assay: A dimethyl sulfoxide (DMSO) solution of a test compound with a... | - |
Data from ChEMBL 36 via Core Engine