Compound Detail
CHEMBL401658
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C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](OC(=O)NCc1ccccc1)([C@@H]1CSC(=O)N1)C2
Basic Information
| ChEMBL ID | CHEMBL401658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNDBQBZVXDCVTR-JRNQGUQKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
5.79
ALogP
7
HBA
2
HBD
103.0
PSA (Ų)
0.45
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha CHEMBL2221345 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of hypoxia-induced HIF1 activation in human T47D cells by cell based ... | 18298079 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18298079 | 10.1021/np070587w | NON-PROTEIN TARGET | 2 |
| 18298079 | 10.1021/np070587w | Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | 1 |
| 18298079 | 10.1021/np070587w | T47D | 1 |
| 20684858 | 10.1016/j.ejmech.2010.05.012 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine