Compound Detail
CHEMBL4846724
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CC(/C=C/[C@@]1(C)[C@H](C)CC[C@@H](O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
Basic Information
| ChEMBL ID | CHEMBL4846724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MANQYFFRCUDVEW-RIVHCSBJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
406.9
MW (Da)
5.35
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 34781681 |
| HepG2 | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 34781681 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues)... | 34516133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34781681 | 10.1021/acs.jnatprod.1c00834 | Staphylococcus aureus | 3 |
| 34781681 | 10.1021/acs.jnatprod.1c00834 | Staphylococcus epidermidis | 1 |
| 34781681 | 10.1021/acs.jnatprod.1c00834 | Bacillus subtilis | 1 |
| 34781681 | 10.1021/acs.jnatprod.1c00834 | Enterococcus faecalis | 1 |
| 34781681 | 10.1021/acs.jnatprod.1c00834 | Escherichia coli | 1 |
| 34781681 | 10.1021/acs.jnatprod.1c00834 | Pseudomonas aeruginosa | 1 |
| 34781681 | 10.1021/acs.jnatprod.1c00834 | Candida albicans | 1 |
| 34781681 | 10.1021/acs.jnatprod.1c00834 | A549 | 1 |
| 34781681 | 10.1021/acs.jnatprod.1c00834 | HepG2 | 1 |
| 34516133 | 10.1021/acs.jmedchem.1c01402 | MDA-MB-231 | 1 |
| 34516133 | 10.1021/acs.jmedchem.1c01402 | MDA-MB-468 | 1 |
| 34516133 | 10.1021/acs.jmedchem.1c01402 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine