Compound Detail
CHEMBL5404665
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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](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)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 | CHEMBL5404665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUJJUSCPNJWVAT-DXQOQBLWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
957.0
MW (Da)
1.40
ALogP
21
HBA
4
HBD
311.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.11
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 770.0 | nM | 6.11 | Anticancer activity against human SK-BR-3 cells assessed as cell growth inhibiti... | 37210951 |
| SK-OV-3 | IC50 | = | 780.0 | nM | 6.11 | Anticancer activity against human SK-OV-3 cells assessed as cell growth inhibiti... | 37210951 |
| PC-3 | IC50 | = | 910.0 | nM | 6.04 | Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... | 37210951 |
| NHDF | IC50 | = | 970.0 | nM | 6.01 | 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