Compound Detail
CHEMBL5219227
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C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1cccc(C(=O)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL5219227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTQACUMKCYNEBR-OORIHMLWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
536.5
MW (Da)
5.57
ALogP
5
HBA
1
HBD
75.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase CHEMBL1780 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.71 | 5.71 | 1930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of CYP51 in Candida albicans ATCC SC5314 assessed as reduction in sub... | 36282007 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1930.0 | nM | 5.71 | 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 | 31 |
| 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