Compound Detail
CHEMBL504767
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C[C@H]1[C@@H](O[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL504767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFPBBOCDGYBNBR-MUMZEMAWSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
5.42
ALogP
9
HBA
0
HBD
83.1
PSA (Ų)
0.42
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Molecular identity unknown CHEMBL612546 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.7 | 5.2967 | 2000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Molecular identity unknown | IC50 | = | 1000.0 | nM | 6.0 | Cell cycle arrest in mouse EN2 cells assessed as accumulation at G1 phase after ... | 9134741 |
| NON-PROTEIN TARGET | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against mouse EN2 cells after 72 hrs by MTT assay | 9134741 |
| NON-PROTEIN TARGET | IC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against mouse EN2 cells after 24 hrs by MTT assay | 9134741 |
| NON-PROTEIN TARGET | IC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against mouse EN2 cells after 24 hrs by cell-count assay | 9134741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9134741 | 10.1021/np9605495 | NON-PROTEIN TARGET | 7 |
| 9134741 | 10.1021/np9605495 | Molecular identity unknown | 2 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | HeLa | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | PC-3 | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | Jurkat | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | 786-0 | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine