Compound Detail
CHEMBL4851177
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)cc(C)c(C=O)c1O
Basic Information
| ChEMBL ID | CHEMBL4851177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQCKKGIVKOHRLM-HBFAXEOFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
4.91
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 38000.0 | nM | 4.42 | Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil... | 34516133 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 42000.0 | nM | 4.38 | 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