Compound Detail
CHEMBL4565346
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CCC(C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL4565346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTLKTKTUZVDCMN-PPSLRWLUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
0.71
ALogP
8
HBA
4
HBD
141.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.2 | 5.2 | 6330.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 4.68 | 4.68 | 20900.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 4.68 | 4.68 | 20900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human K562 cells after 72 hrs by CCK8 assay | 27623549 |
| A549 | IC50 | = | 6330.0 | nM | 5.2 | Cytotoxicity against human A549 cells after 72 hrs by CCK8 assay | 27623549 |
| Huh-7 | IC50 | = | 20900.0 | nM | 4.68 | Cytotoxicity against human HuH7 cells after 72 hrs by CCK8 assay | 27623549 |
| Mycobacterium tuberculosis | IC50 | = | 20900.0 | nM | 4.68 | Antitubercular activity against Mycobacterium tuberculosis H37Ra incubated for 7... | 27623549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27623549 | 10.1016/j.bmcl.2016.09.002 | K562 | 1 |
| 27623549 | 10.1016/j.bmcl.2016.09.002 | A549 | 1 |
| 27623549 | 10.1016/j.bmcl.2016.09.002 | Huh-7 | 1 |
| 27623549 | 10.1016/j.bmcl.2016.09.002 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine