Compound Detail
CHEMBL4276822
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O=C(N[C@@H](Cn1ccnc1)c1c(F)cc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL4276822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZHXYQRJRDRVFA-NDEPHWFRSA-N |
4
Targets
6
Activities
3
Assay Types
10
PK Parameters
8
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
6.86
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.15
EC50 2 meas. best 9.3
IC50 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 9.3 | 9.15 | 0.5 | 2 |
| Unchecked CHEMBL612545 | Kd | 8.15 | 8.15 | 7.0 | 1 |
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 8.08 | 8.08 | 8.4 | 1 |
| Putative lanosterol 14-alpha-demethylase CHEMBL4295531 | Kd | 7.62 | 7.62 | 24.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 10.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 55.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 31.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 237.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 65.2 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 25000.0 | nM | Mus musculus |
| T1/2 | 1.067 | hr | Homo sapiens |
| T1/2 | 0.8333 | hr | Rattus norvegicus |
| T1/2 | 0.3833 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 0.5 | nM | 9.3 | Antiparasitic activity against GFP-expressing Trypanosoma cruzi Tulahuen amastig... | 30451500 |
| Trypanosoma cruzi | EC50 | = | 1.0 | nM | 9.0 | Antiparasitic activity against GFP-expressing Trypanosoma cruzi Y amastigote for... | 30451500 |
| Unchecked | Kd | = | 7.0 | nM | 8.15 | Binding affinity to Naegleria fowleri CYP51 expressed in Escherichia coli HMS-17... | 34842434 |
| Sterol 14-alpha demethylase | Kd | = | 8.4 | nM | 8.08 | Binding affinity to Trypanosoma cruzi Y CYP51A expressed in Escherichia coli | 30451500 |
| Putative lanosterol 14-alpha-demethylase | Kd | = | 24.0 | nM | 7.62 | Binding affinity to Leishmania infantum CYP51 expressed in Escherichia coli | 30451500 |
| Unchecked | IC50 | = | 350.0 | nM | 6.46 | Inhibition of Naegleria fowleri CYP51 catalytic activity using [3-3H]sterol subs... | 34842434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30451500 | 10.1021/acs.jmedchem.8b01671 | ADMET | 17 |
| 30451500 | 10.1021/acs.jmedchem.8b01671 | Mus musculus | 14 |
| 30451500 | 10.1021/acs.jmedchem.8b01671 | Sterol 14-alpha demethylase | 2 |
| 30451500 | 10.1021/acs.jmedchem.8b01671 | Putative lanosterol 14-alpha-demethylase | 2 |
| 30451500 | 10.1021/acs.jmedchem.8b01671 | Trypanosoma cruzi | 2 |
| 34842434 | 10.1021/acs.jmedchem.1c01710 | Unchecked | 2 |
| 30451500 | 10.1021/acs.jmedchem.8b01671 | Lanosterol 14-alpha-demethylase | 1 |
| 30451500 | 10.1021/acs.jmedchem.8b01671 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine