Compound Detail
CHEMBL4854072
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C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
Basic Information
| ChEMBL ID | CHEMBL4854072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQKVWXLIBNKFCS-OEAGFLSSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
406.9
MW (Da)
5.49
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 74.0 | nM | 7.13 | Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues)... | 34516133 |
| MDA-MB-468 | IC50 | = | 480.0 | nM | 6.32 | Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil... | 34516133 |
| MDA-MB-231 | IC50 | = | 650.0 | nM | 6.19 | 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 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 8 |
| 34516133 | 10.1021/acs.jmedchem.1c01402 | MDA-MB-231 | 5 |
| 34516133 | 10.1021/acs.jmedchem.1c01402 | MDA-MB-468 | 5 |
| 34516133 | 10.1021/acs.jmedchem.1c01402 | Unchecked | 2 |
| 34516133 | 10.1021/acs.jmedchem.1c01402 | ADMET | 2 |
| 34516133 | 10.1021/acs.jmedchem.1c01402 | LNCaP C4-2B | 1 |
| 34516133 | 10.1021/acs.jmedchem.1c01402 | 143B | 1 |
| 34516133 | 10.1021/acs.jmedchem.1c01402 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine