Compound Detail
CHEMBL4128615
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O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ccccn4)c3)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL4128615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTBKGGUWISDLJL-NDEPHWFRSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
599.5
MW (Da)
7.28
ALogP
7
HBA
1
HBD
98.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase CHEMBL1780 | Kd | 7.6 | 7.6 | 25.0 | 1 |
| Lanosterol 14-alpha demethylase CHEMBL3390824 | Kd | 7.21 | 7.21 | 61.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 96.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 17.3 | mL.min-1.kg-1 | Homo sapiens |
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 24.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 55.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 34.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.2167 | hr | Homo sapiens |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| T1/2 | 1.65 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase | Kd | = | 25.0 | nM | 7.6 | Binding affinity to Candida albicans CYP51 by spectral titration method | 29894182 |
| Lanosterol 14-alpha demethylase | Kd | = | 61.0 | nM | 7.21 | Binding affinity to Aspergillus fumigatus CYP51 by spectral titration method | 29894182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | No relevant target | 1 |
| 29894182 | 10.1021/acs.jmedchem.8b00641 | Unchecked | 1 |
| 31663733 | 10.1021/acs.jmedchem.9b01485 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine