Compound Detail
CHEMBL4875611
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Cc1c(Cl)c2c(c(O)c1C=O)C[C@H]([C@@](C)(O)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)O2
Basic Information
| ChEMBL ID | CHEMBL4875611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQZGKRADAAPEFI-MBGZROKYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.9
MW (Da)
4.42
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 34516133 |
| MDA-MB-468 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human MDA-MB-468 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