Compound Detail
CHEMBL4127493
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O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(C(F)(F)F)c(F)c3)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL4127493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHTFJHHUVZQQDT-QHCPKHFHSA-N |
3
Targets
4
Activities
2
Assay Types
9
PK Parameters
6
Publications
0
Known Names
Molecular Properties
590.4
MW (Da)
7.24
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.96
IC50 1 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.96 | 7.96 | 11.0 | 1 |
| Lanosterol 14-alpha demethylase CHEMBL1780 | Kd | 7.89 | 7.89 | 13.0 | 1 |
| Lanosterol 14-alpha demethylase CHEMBL3390824 | Kd | 7.26 | 7.26 | 55.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.06 | mL.min-1.kg-1 | Homo sapiens |
| CL | 4.07 | 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 | 60.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 36.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 3.433 | hr | Homo sapiens |
| T1/2 | 1.283 | hr | Rattus norvegicus |
| T1/2 | 1.533 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 11.0 | nM | 7.96 | Binding affinity to Naegleria fowleri CYP51 expressed in Escherichia coli HMS-17... | 34842434 |
| Lanosterol 14-alpha demethylase | Kd | = | 13.0 | nM | 7.89 | Binding affinity to Candida albicans CYP51 by spectral titration method | 29894182 |
| Lanosterol 14-alpha demethylase | Kd | = | 55.0 | nM | 7.26 | Binding affinity to Aspergillus fumigatus CYP51 by spectral titration method | 29894182 |
| Unchecked | IC50 | = | 930.0 | nM | 6.03 | Inhibition of Naegleria fowleri CYP51 catalytic activity using [3-3H]sterol subs... | 34842434 |
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 | Aspergillus fumigatus | 3 |
| 34842434 | 10.1021/acs.jmedchem.1c01710 | Unchecked | 2 |
| 29894182 | 10.1021/acs.jmedchem.8b00641 | No relevant target | 1 |
| 29894182 | 10.1021/acs.jmedchem.8b00641 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine