Compound Detail
CHEMBL4128885
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O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(OCC(F)(F)F)cc3F)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL4128885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFDAIZREODDAGQ-DEOSSOPVSA-N |
3
Targets
3
Activities
2
Assay Types
19
PK Parameters
11
Publications
0
Known Names
Molecular Properties
620.4
MW (Da)
7.16
ALogP
7
HBA
1
HBD
95.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.0
IC50 1 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase CHEMBL1780 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Lanosterol 14-alpha demethylase CHEMBL3390824 | Kd | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.69 | 4.69 | 20300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.5 | mL.min-1.kg-1 | Homo sapiens |
| CL | 9.24 | mL.min-1.kg-1 | Homo sapiens |
| CL | 64.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 34.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 88.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 44.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 16.5 | mL.min-1.kg-1 | Homo sapiens |
| CL | 9.24 | mL.min-1.kg-1 | Homo sapiens |
| CL | 64.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 33.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 87.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 44.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 7000.0 | nM | Mus musculus |
| T1/2 | 1.267 | hr | Homo sapiens |
| T1/2 | 0.7333 | hr | Rattus norvegicus |
| T1/2 | 1.033 | hr | Mus musculus |
| T1/2 | 1.267 | hr | Homo sapiens |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| T1/2 | 1.033 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase | Kd | = | 10.0 | nM | 8.0 | Binding affinity to Candida albicans CYP51 by spectral titration method | 29894182 |
| Lanosterol 14-alpha demethylase | Kd | = | 20.0 | nM | 7.7 | Binding affinity to Aspergillus fumigatus CYP51 by spectral titration method | 29894182 |
| Unchecked | IC50 | = | 20300.0 | nM | 4.69 | Catalytic inhibition of Acanthamoeba castellanii CYP51 expressed in Escherichia ... | 38683753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30451500 | 10.1021/acs.jmedchem.8b01671 | ADMET | 17 |
| 29894182 | 10.1021/acs.jmedchem.8b00641 | ADMET | 9 |
| 29894182 | 10.1021/acs.jmedchem.8b00641 | Lanosterol 14-alpha demethylase | 5 |
| 29894182 | 10.1021/acs.jmedchem.8b00641 | Aspergillus fumigatus | 3 |
| 29894182 | 10.1021/acs.jmedchem.8b00641 | No relevant target | 1 |
| 29894182 | 10.1021/acs.jmedchem.8b00641 | Unchecked | 1 |
| 30451500 | 10.1021/acs.jmedchem.8b01671 | Lanosterol 14-alpha-demethylase | 1 |
| 30451500 | 10.1021/acs.jmedchem.8b01671 | Sterol 14-alpha demethylase | 1 |
| 30451500 | 10.1021/acs.jmedchem.8b01671 | Putative lanosterol 14-alpha-demethylase | 1 |
| 30451500 | 10.1021/acs.jmedchem.8b01671 | No relevant target | 1 |
| 38683753 | 10.1021/acs.jmedchem.4c00303 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine