Compound Detail
CHEMBL4852487
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C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL4852487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFTFIFNAWKMLKL-BYJVVKNHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
422.9
MW (Da)
4.75
ALogP
5
HBA
3
HBD
94.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 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 | 5.19 | 5.19 | 6500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 4.35 | 4.35 | 45000.0 | 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 | = | 6500.0 | nM | 5.19 | Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues)... | 34516133 |
| MDA-MB-231 | IC50 | = | 38000.0 | nM | 4.42 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 34516133 |
| MDA-MB-468 | IC50 | = | 45000.0 | nM | 4.35 | Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil... | 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