Compound Detail
CHEMBL4077246
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N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4077246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDGASIIGNCBLSI-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
7
PK Parameters
15
Publications
0
Known Names
Molecular Properties
584.5
MW (Da)
4.88
ALogP
8
HBA
1
HBD
109.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.42
Kd 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase CHEMBL3390824 | Kd | 7.89 | 7.89 | 13.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 67000.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 4276.94 | nM | Mus musculus |
| T1/2 | 16.0 | hr | Mus musculus |
| T1/2 | 16.0 | hr | Mus musculus |
| T1/2 | 16.0 | hr | Mus musculus |
| T1/2 | 24.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase | Kd | = | 13.0 | nM | 7.89 | Binding affinity to Aspergillus fumigatus CYP51 | 28651982 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of CYP17 lyase in human hepatocyte microsomes using 17a-hydroxypregne... | 28651982 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Lanosterol 14-alpha demethylase | 8 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Kidney | 3 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Lung | 3 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Brain | 3 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Mus musculus | 3 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Cytochrome P450 3A4 | 2 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Steroid 17-alpha-hydroxylase/17,20 lyase | 2 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Cytochrome P450 2C9 | 2 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Plasma | 1 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Aromatase | 1 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Cytochrome P450 11B2, mitochondrial | 1 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Cytochrome P450 11B1, mitochondrial | 1 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Unchecked | 1 |
| 37480712 | 10.1016/j.ejmech.2023.115658 | Candida albicans | 1 |
| 37480712 | 10.1016/j.ejmech.2023.115658 | Trichophyton rubrum | 1 |
Data from ChEMBL 36 via Core Engine