Compound Detail
CHEMBL2398388
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CCC(C)O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL2398388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFSKXNMXUQMSTB-CVPUHJFKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
340.5
MW (Da)
4.01
ALogP
5
HBA
0
HBD
46.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-HEP1 CHEMBL614912 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-HEP1 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human SKHEP1 cells after 72 hrs by formazan test | 23685181 |
| HepG2 | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against human HepG2 cells after 72 hrs by formazan test | 23685181 |
| NON-PROTEIN TARGET | IC50 | = | 70000.0 | nM | 4.16 | Cytotoxicity against human LS 174T cells after 72 hrs by formazan test | 23685181 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23685181 | 10.1016/j.bmc.2013.04.059 | ADMET | 5 |
| 23685181 | 10.1016/j.bmc.2013.04.059 | NON-PROTEIN TARGET | 4 |
| 23685181 | 10.1016/j.bmc.2013.04.059 | SK-HEP1 | 2 |
| 23685181 | 10.1016/j.bmc.2013.04.059 | HepG2 | 2 |
| 23685181 | 10.1016/j.bmc.2013.04.059 | Hepatitis B virus | 1 |
Data from ChEMBL 36 via Core Engine