Compound Detail
CHEMBL5422542
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CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3cn([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL5422542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYJCSGKSDPYBDN-TWPIMFISSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
788.9
MW (Da)
-0.88
ALogP
17
HBA
8
HBD
287.1
PSA (Ų)
0.12
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.28
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 530.0 | nM | 6.28 | Anticancer activity against human SK-OV-3 cells assessed as cell growth inhibiti... | 37210951 |
| PC-3 | IC50 | = | 540.0 | nM | 6.27 | Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... | 37210951 |
| SK-BR-3 | IC50 | = | 570.0 | nM | 6.24 | Anticancer activity against human SK-BR-3 cells assessed as cell growth inhibiti... | 37210951 |
| NHDF | IC50 | = | 990.0 | nM | 6.0 | Cytotoxicity against human HDF cells assessed as cell growth inhibition incubate... | 37210951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37210951 | 10.1016/j.ejmech.2023.115450 | ADMET | 2 |
| 37210951 | 10.1016/j.ejmech.2023.115450 | SK-BR-3 | 1 |
| 37210951 | 10.1016/j.ejmech.2023.115450 | SK-OV-3 | 1 |
| 37210951 | 10.1016/j.ejmech.2023.115450 | PC-3 | 1 |
| 37210951 | 10.1016/j.ejmech.2023.115450 | NHDF | 1 |
| 37210951 | 10.1016/j.ejmech.2023.115450 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine