Compound Detail
CHEMBL2047974
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CCCCNC(=O)[C@H](CC)[C@H]1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@]3(C=C[C@@H](O)[C@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1
Basic Information
| ChEMBL ID | CHEMBL2047974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGINKLQJPHLUCT-QCARXKOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
806.1
MW (Da)
7.02
ALogP
10
HBA
4
HBD
153.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.49 | 5.385 | 3260.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 5.41 | 5.41 | 3880.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.39 | 5.39 | 4040.0 | 1 |
| BALB/3T3 CHEMBL613876 | IC50 | 5.09 | 5.09 | 8210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3260.0 | nM | 5.49 | Cytotoxicity against doxorubicin-resistant human LoVo/DX cells incubated for 72 ... | 23079523 |
| HL-60 | IC50 | = | 3880.0 | nM | 5.41 | Cytotoxicity against human HL60 cells incubated for 72 hrs by MTT assay | 23079523 |
| LoVo | IC50 | = | 4040.0 | nM | 5.39 | Cytotoxicity against human LoVo cells incubated for 72 hrs by MTT assay | 23079523 |
| NON-PROTEIN TARGET | IC50 | = | 5310.0 | nM | 5.28 | Cytotoxicity against vincristine-resistant human HL60/Vinc cells incubated for 7... | 23079523 |
| BALB/3T3 | IC50 | = | 8210.0 | nM | 5.09 | Cytotoxicity against mouse BALB/3T3 cells incubated for 72 hrs by MTT assay | 23079523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22721714 | 10.1016/j.bmcl.2012.05.081 | Staphylococcus aureus | 8 |
| 22721714 | 10.1016/j.bmcl.2012.05.081 | Escherichia coli | 6 |
| 22721714 | 10.1016/j.bmcl.2012.05.081 | Pseudomonas aeruginosa | 6 |
| 22721714 | 10.1016/j.bmcl.2012.05.081 | Staphylococcus epidermidis | 4 |
| 23079523 | 10.1016/j.bmcl.2012.09.068 | BALB/3T3 | 4 |
| 23079523 | 10.1016/j.bmcl.2012.09.068 | LoVo | 3 |
| 22721714 | 10.1016/j.bmcl.2012.05.081 | Proteus vulgaris | 2 |
| 22721714 | 10.1016/j.bmcl.2012.05.081 | Bordetella bronchiseptica | 2 |
| 22721714 | 10.1016/j.bmcl.2012.05.081 | Candida albicans | 2 |
| 23079523 | 10.1016/j.bmcl.2012.09.068 | NON-PROTEIN TARGET | 2 |
| 23079523 | 10.1016/j.bmcl.2012.09.068 | HL-60 | 2 |
| 30684869 | 10.1016/j.ejmech.2019.01.035 | Trypanosoma brucei | 2 |
| 22721714 | 10.1016/j.bmcl.2012.05.081 | Candida parapsilosis | 1 |
| 31103901 | 10.1016/j.ejmech.2019.05.031 | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine