Compound Detail
CHEMBL302290
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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL302290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEMYAXKYCOBYOJ-OAGWZNDDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
849.9
MW (Da)
3.83
ALogP
15
HBA
4
HBD
230.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.38 | 6.215 | 420.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 420.0 | nM | 6.38 | Antiproliferative activity against human A2780/TAX cells assessed as growth inhi... | 25682561 |
| NON-PROTEIN TARGET | IC50 | = | 890.0 | nM | 6.05 | Antiproliferative activity against human HCT8/VCT cells assessed as growth inhib... | 25682561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25682561 | 10.1016/j.bmcl.2015.01.056 | NON-PROTEIN TARGET | 5 |
| 1672159 | 10.1021/jm00107a017 | Sus scrofa | 1 |
| 1672159 | 10.1021/jm00107a017 | P388 | 1 |
| 1672159 | 10.1021/jm00107a017 | Unchecked | 1 |
| 1672159 | 10.1021/jm00107a017 | NON-PROTEIN TARGET | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | MCF7 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | SW480 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | A549 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | HepG2 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | A2780 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine