Compound Detail
CHEMBL3234488
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CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
Basic Information
| ChEMBL ID | CHEMBL3234488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKWMXUXYPBDQQX-QJOQXPENSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
4.49
ALogP
8
HBA
0
HBD
108.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 6.81 | 6.81 | 154.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.57 | 6.515 | 270.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 142.0 | nM | 6.85 | Cytotoxicity against human CHP100 cells assessed as reduction in cell viability ... | 29537263 |
| HEK-293T | IC50 | = | 154.0 | nM | 6.81 | Cytotoxicity against human 293T cells assessed as reduction in cell viability af... | 29537263 |
| NON-PROTEIN TARGET | IC50 | = | 270.0 | nM | 6.57 | Cytotoxicity against human NCI-H929 cells after 3 days by Alamar blue assay | 24625088 |
| NON-PROTEIN TARGET | IC50 | = | 350.0 | nM | 6.46 | Cytotoxicity against human CHP100 cells assessed as inhibition of cell survival ... | 24625088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28257574 | 10.1021/acs.jmedchem.7b00069 | ACHN | 6 |
| 29537263 | 10.1021/acs.jnatprod.7b00918 | HEK-293T | 5 |
| 24625088 | 10.1021/jm401279n | NON-PROTEIN TARGET | 3 |
| 24625088 | 10.1021/jm401279n | Mus musculus | 3 |
| 24625088 | 10.1021/jm401279n | Heat shock 70 kDa protein 6 | 2 |
| 24625088 | 10.1021/jm401279n | Unchecked | 1 |
| 29537263 | 10.1021/acs.jnatprod.7b00918 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine