Compound Detail
CHEMBL4866258
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Cc1c(Cl)c(O)c(C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)O)c(O)c1C=O
Basic Information
| ChEMBL ID | CHEMBL4866258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLZAYRRUNNMIQA-BPTKSNKRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
425.0
MW (Da)
4.38
ALogP
5
HBA
4
HBD
98.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues)... | 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