Compound Detail
CHEMBL5219013
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5219013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWWRFFTYPAHLAB-CQHAJPFMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
492.0
MW (Da)
5.49
ALogP
4
HBA
1
HBD
58.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase CHEMBL1780 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.64 | 5.64 | 2290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase | IC50 | = | 190.0 | nM | 6.72 | Inhibition of CYP51 in Candida albicans ATCC SC5314 assessed as reduction in sub... | 36282007 |
| Prostaglandin G/H synthase 2 | IC50 | = | 2290.0 | nM | 5.64 | Inhibition of COX2 (unknown origin) assessed as reduction in PGF2alpha content u... | 36282007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36282007 | 10.1021/acs.jmedchem.2c01451 | Candida albicans | 25 |
| 36282007 | 10.1021/acs.jmedchem.2c01451 | Mus musculus | 13 |
| 36282007 | 10.1021/acs.jmedchem.2c01451 | ADMET | 9 |
| 36282007 | 10.1021/acs.jmedchem.2c01451 | Lanosterol 14-alpha demethylase | 5 |
| 36282007 | 10.1021/acs.jmedchem.2c01451 | Unchecked | 2 |
| 36282007 | 10.1021/acs.jmedchem.2c01451 | Cryptococcus neoformans | 1 |
| 36282007 | 10.1021/acs.jmedchem.2c01451 | Pichia kudriavzevii | 1 |
| 36282007 | 10.1021/acs.jmedchem.2c01451 | Candida tropicalis | 1 |
| 36282007 | 10.1021/acs.jmedchem.2c01451 | Aspergillus fumigatus | 1 |
| 36282007 | 10.1021/acs.jmedchem.2c01451 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine