Compound Detail
CHEMBL4850971
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C=C(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)[C@H](O)Cc1c(O)c(Cl)c(C)c(C=O)c1O
Basic Information
| ChEMBL ID | CHEMBL4850971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOVOQFFCVUPHPU-RTAUEFNTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.9
MW (Da)
4.53
ALogP
5
HBA
3
HBD
94.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues)... | 34516133 |
| MDA-MB-468 | IC50 | = | 34000.0 | nM | 4.47 | Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil... | 34516133 |
| MDA-MB-231 | IC50 | = | 45000.0 | nM | 4.35 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 34516133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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