Compound Detail
CHEMBL3889593
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)OCC(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3889593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVLQJWWNKIYSFT-KASURFFDSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
955.1
MW (Da)
1.92
ALogP
17
HBA
9
HBD
280.8
PSA (Ų)
0.09
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.75 | 5.595 | 1800.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human U251 cells assessed as reduction in cell viability af... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability a... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human SGC7901 cells assessed as reduction in cell viability... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 27592134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27592134 | 10.1016/j.bmcl.2016.08.077 | NON-PROTEIN TARGET | 6 |
| 27592134 | 10.1016/j.bmcl.2016.08.077 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine