Compound Detail
CHEMBL2375780
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C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL2375780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFNWMXLJLRPJCL-WYEIHJKRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
2.90
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 5.47 | 5.47 | 3360.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 4.69 | 4.69 | 20500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human K562 cells after 72 hrs by CCK8 assay | 27623549 |
| Huh-7 | IC50 | = | 3360.0 | nM | 5.47 | Cytotoxicity against human HuH7 cells after 72 hrs by CCK8 assay | 27623549 |
| A549 | IC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity against human A549 cells after 72 hrs by CCK8 assay | 27623549 |
| Mycobacterium tuberculosis | IC50 | = | 20500.0 | nM | 4.69 | Antitubercular activity against Mycobacterium tuberculosis H37Ra incubated for 7... | 27623549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23701597 | 10.1021/np300832n | SNU-387 | 1 |
| 31117522 | 10.1021/acs.jnatprod.9b00042 | A549 | 1 |
| 31117522 | 10.1021/acs.jnatprod.9b00042 | HL-60 | 1 |
| 27623549 | 10.1016/j.bmcl.2016.09.002 | Mycobacterium tuberculosis | 1 |
| 27623549 | 10.1016/j.bmcl.2016.09.002 | Huh-7 | 1 |
| 27623549 | 10.1016/j.bmcl.2016.09.002 | A549 | 1 |
| 27623549 | 10.1016/j.bmcl.2016.09.002 | K562 | 1 |
Data from ChEMBL 36 via Core Engine