Compound Detail
CHEMBL3309437
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C=C(C)[C@]1(OC(=O)/C=C\C=C\CCCCCCCCC)C[C@@H](C)[C@@]2(O)[C@H]([C@H]1O)[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3309437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJBXOYWCVGECEL-MBMZLHFWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
3.23
ALogP
9
HBA
5
HBD
157.1
PSA (Ų)
0.05
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2.7 | nM | 8.57 | Cytotoxicity against human A549 cells after 72 hrs by SRB assay | 24931277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24931277 | 10.1016/j.bmc.2014.05.042 | A549 | 5 |
| 24931277 | 10.1016/j.bmc.2014.05.042 | DNA topoisomerase 2-alpha | 2 |
| 24931277 | 10.1016/j.bmc.2014.05.042 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine