Compound Detail
CHEMBL4593688
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O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)c2ccccc12)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL4593688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBUBDPDQJFJUEO-XIFFEERXSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.6
MW (Da)
7.73
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Kd 1 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase CHEMBL3849 | Kd | 5.94 | 5.94 | 1150.0 | 1 |
| Lanosterol 14-alpha demethylase CHEMBL3849 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase | Kd | = | 1150.0 | nM | 5.94 | Binding affinity to recombinant full length human CYP51 expressed in Escherichia... | 31663733 |
| Lanosterol 14-alpha demethylase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of recombinant full length human CYP51 expressed in Escherichia coli ... | 31663733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31663733 | 10.1021/acs.jmedchem.9b01485 | Lanosterol 14-alpha demethylase | 6 |
| 31663733 | 10.1021/acs.jmedchem.9b01485 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine