Compound Detail
CHEMBL3326882
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COC(=O)C[C@@H]1C[C@@]2(CO2)[C@H](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)O1
Basic Information
| ChEMBL ID | CHEMBL3326882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXTDDOWDGPUNFR-JJHGNFEOSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
2.54
ALogP
9
HBA
2
HBD
132.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MES-SA CHEMBL614343 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| BT-474 CHEMBL614529 | IC50 | 9.06 | 9.06 | 0.9 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.9 | 8.9 | 1.2 | 1 |
| MES-SA/Dx5 CHEMBL613827 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MES-SA | IC50 | = | 0.32 | nM | 9.49 | Cytotoxicity against human MES-SA cells assessed as inhibition in cell growth | 33974423 |
| HEK-293T | IC50 | = | 0.36 | nM | 9.44 | Cytotoxicity against HEK293T cells assessed as inhibition in cell growth | 33974423 |
| NCI-N87 | IC50 | = | 0.78 | nM | 9.11 | Cytotoxicity against human NCI-N87 cells after 4 days by MTS/cell proliferation ... | 25098528 |
| BT-474 | IC50 | = | 0.88 | nM | 9.06 | Cytotoxicity against human BT474 cells after 4 days by MTS/cell proliferation as... | 25098528 |
| NON-PROTEIN TARGET | IC50 | = | 1.25 | nM | 8.9 | Cytotoxicity against human MDA-MB-DYT2 cells after 4 days by MTS/cell proliferat... | 25098528 |
| MES-SA/Dx5 | IC50 | = | 3.6 | nM | 8.44 | Cytotoxicity against human MES-SA/Dx5 cells assessed as inhibition in cell growt... | 33974423 |
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | Inhibition of pre-mRNA splicing in human HeLa nuclear extract in presence of ATP | 33974423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | No relevant target | 1 |
| 25098528 | 10.1021/np500342m | NCI-H1975 | 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 | Unchecked | 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