Compound Detail
CHEMBL2017895
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CC(=O)O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)CC=C(C)C)[C@H](OC(C)=O)C[C@@]32C)C(C)(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL2017895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTQGZRBOWSWTDU-NCPAAEHSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
5.10
ALogP
8
HBA
1
HBD
124.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.37 | 4.37 | 42600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 42600.0 | nM | 4.37 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 22472043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22472043 | 10.1016/j.bmc.2012.03.001 | A549 | 2 |
Data from ChEMBL 36 via Core Engine