Compound Detail
CHEMBL401421
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CC(=O)O[C@H]1CC[C@@]2(C)[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 | CHEMBL401421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYQLJWZNYPKLBI-AHBNOPRMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
4.83
ALogP
5
HBA
0
HBD
69.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BGC-823 CHEMBL614526 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BGC-823 | IC50 | = | 19800.0 | nM | 4.7 | Cytotoxicity against human BGC823 cells | 17911017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459012 | 10.1021/jm0202066 | Unchecked | 2 |
| 15620253 | 10.1021/np049950e | MH60 | 2 |
| 17911017 | 10.1016/j.bmcl.2007.09.065 | HepG2 | 1 |
| 17911017 | 10.1016/j.bmcl.2007.09.065 | HeLa | 1 |
| 17911017 | 10.1016/j.bmcl.2007.09.065 | BGC-823 | 1 |
Data from ChEMBL 36 via Core Engine