Compound Detail
CHEMBL3092641
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CCCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL3092641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSGJWAOZLVVGGX-OAGWZNDDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
835.9
MW (Da)
4.04
ALogP
14
HBA
5
HBD
224.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.54
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 2.9 | nM | 8.54 | Cytotoxicity against human SKOV3 cells after 48 hrs by MTT assay | 24269481 |
| A549 | IC50 | = | 10.0 | nM | 8.0 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 24269481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24269481 | 10.1016/j.bmcl.2013.10.007 | A549 | 3 |
| 24269481 | 10.1016/j.bmcl.2013.10.007 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine