Compound Detail
CHEMBL4213192
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CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](NC(=O)c3cccc(C#N)c3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4213192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSBJERJBMMABDS-MCFGCKSQSA-M |
| Parent Compound | CHEMBL4300996 |
| Active Moiety | CHEMBL4300996 |
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
879.1
MW (Da)
7.50
ALogP
11
HBA
4
HBD
193.9
PSA (Ų)
0.13
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29466777 | 10.1016/j.ejmech.2018.02.004 | 4T1 | 1 |
| 29466777 | 10.1016/j.ejmech.2018.02.004 | HL-60 | 1 |
| 29466777 | 10.1016/j.ejmech.2018.02.004 | A549 | 1 |
| 29466777 | 10.1016/j.ejmech.2018.02.004 | HeLa | 1 |
| 29466777 | 10.1016/j.ejmech.2018.02.004 | MCF7 | 1 |
| 29466777 | 10.1016/j.ejmech.2018.02.004 | SW480 | 1 |
| 29466777 | 10.1016/j.ejmech.2018.02.004 | SMMC-7721 | 1 |
Data from ChEMBL 36 via Core Engine