Compound Detail
CHEMBL2385666
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CC(=O)O[C@H]1CC[C@@]2(C=O)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C[C@H]4O[C@]342)C1
Basic Information
| ChEMBL ID | CHEMBL2385666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLOKXSKUSHZZEK-JHUUBJDDSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
4.01
ALogP
6
HBA
0
HBD
86.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.44 | 5.295 | 3656.0 | 2 |
| PC-3 CHEMBL390 | IC50 | 5.27 | 5.27 | 5343.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.15 | 5.15 | 7135.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3656.0 | nM | 5.44 | Cytotoxicity against human Hs683 cells after 3 days by MTT assay | 23706005 |
| PC-3 | IC50 | = | 5343.0 | nM | 5.27 | Cytotoxicity against human PC3 cells after 3 days by MTT assay | 23706005 |
| NON-PROTEIN TARGET | IC50 | = | 7046.0 | nM | 5.15 | Cytotoxicity against human U373 cells after 3 days by MTT assay | 23706005 |
| A549 | IC50 | = | 7135.0 | nM | 5.15 | Cytotoxicity against human A549 cells after 3 days by MTT assay | 23706005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23706005 | 10.1021/np400034d | NON-PROTEIN TARGET | 3 |
| 23706005 | 10.1021/np400034d | B16-F10 | 1 |
| 23706005 | 10.1021/np400034d | SK-MEL-28 | 1 |
| 23706005 | 10.1021/np400034d | A549 | 1 |
| 23706005 | 10.1021/np400034d | PC-3 | 1 |
| 23706005 | 10.1021/np400034d | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine