Compound Detail
CHEMBL3326877
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C=C1C[C@@H](CC(=O)O)O[C@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3326877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLEGVOTUAFLKRN-ISBBSCLOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
3.23
ALogP
7
HBA
3
HBD
131.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1975 CHEMBL614348 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1975 | IC50 | = | 950.0 | nM | 6.02 | Cytotoxicity against human NCI-H1975 cells after 4 days by MTS/cell proliferatio... | 25098528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25098528 | 10.1021/np500342m | NCI-H1975 | 1 |
| 25098528 | 10.1021/np500342m | NCI-N87 | 1 |
| 25098528 | 10.1021/np500342m | BT-474 | 1 |
| 25098528 | 10.1021/np500342m | NON-PROTEIN TARGET | 1 |
| 25098528 | 10.1021/np500342m | MDA-MB-468 | 1 |
| 33974423 | 10.1021/acs.jnatprod.1c00100 | MES-SA/Dx5 | 1 |
| 33974423 | 10.1021/acs.jnatprod.1c00100 | MES-SA | 1 |
| 33974423 | 10.1021/acs.jnatprod.1c00100 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine