Compound Detail
CHEMBL4277680
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O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL4277680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDWFJRAKCOGPOJ-LJAQVGFWSA-N |
2
Targets
6
Activities
2
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
564.0
MW (Da)
7.23
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.17
Kd 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.6 | 7.0 | 25.0 | 2 |
| Lanosterol 14-alpha demethylase CHEMBL3849 | Kd | 7.22 | 7.22 | 60.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.17 | 5.925 | 680.0 | 2 |
| Lanosterol 14-alpha demethylase CHEMBL3849 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.9 | mL.min-1.kg-1 | Homo sapiens |
| CL | 8.35 | mL.min-1.kg-1 | Homo sapiens |
| CL | 35.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 23.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 59.8 | mL.min-1.kg-1 | Mus musculus |
| CL | 35.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 13000.0 | nM | Mus musculus |
| T1/2 | 1.5 | hr | Homo sapiens |
| T1/2 | 1.317 | hr | Rattus norvegicus |
| T1/2 | 1.517 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 25.0 | nM | 7.6 | Binding affinity to Naegleria fowleri CYP51 expressed in Escherichia coli HMS-17... | 34842434 |
| Lanosterol 14-alpha demethylase | Kd | = | 60.0 | nM | 7.22 | Binding affinity to recombinant full length human CYP51 expressed in Escherichia... | 31663733 |
| Unchecked | Kd | = | 400.0 | nM | 6.4 | Inhibition of human CYP51 T314I mutant expressed in Escherichia coli incubated f... | 31663733 |
| Unchecked | IC50 | = | 680.0 | nM | 6.17 | Inhibition of Naegleria fowleri CYP51 catalytic activity using [3-3H]sterol subs... | 34842434 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human CYP51 T314I mutant expressed in Escherichia coli incubated f... | 31663733 |
| Lanosterol 14-alpha demethylase | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of recombinant full length human CYP51 expressed in Escherichia coli ... | 31663733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30451500 | 10.1021/acs.jmedchem.8b01671 | ADMET | 17 |
| 31663733 | 10.1021/acs.jmedchem.9b01485 | Lanosterol 14-alpha demethylase | 6 |
| 31663733 | 10.1021/acs.jmedchem.9b01485 | Unchecked | 2 |
| 34842434 | 10.1021/acs.jmedchem.1c01710 | Unchecked | 2 |
| 30451500 | 10.1021/acs.jmedchem.8b01671 | No relevant target | 1 |
| 31663733 | 10.1021/acs.jmedchem.9b01485 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine