Compound Detail
CHEMBL4071721
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CO[C@@H]1O[C@H]2c3c(cnc(C(=O)CO)c31)C[C@H](O)[C@@H]1C3=C(C(C)C)CC[C@]3(C)CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL4071721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOSSDHHYVCWSCT-JOONTTLVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
4.06
ALogP
6
HBA
2
HBD
88.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.2
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against HUVEC after 5 days by MTT assay | 27231731 |
| KB 3-1 | IC50 | = | 12700.0 | nM | 4.9 | Cytotoxicity against human KB 3.1 cells after 5 days by MTT assay | 27231731 |
| L929 | IC50 | = | 15400.0 | nM | 4.81 | Cytotoxicity against mouse L929 cells after 5 days by MTT assay | 27231731 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27231731 | 10.1021/acs.jnatprod.6b00194 | Bacillus subtilis | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | Chromobacterium violaceum | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | Escherichia coli | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | Micrococcus luteus | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | Pseudomonas aeruginosa | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | Staphylococcus aureus | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | Candida albicans | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | Mucor plumbeus | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | Wickerhamomyces anomalus | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | Rhodotorula glutinis | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | Schizosaccharomyces pombe | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | HUVEC | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | KB 3-1 | 1 |
| 27231731 | 10.1021/acs.jnatprod.6b00194 | L929 | 1 |
Data from ChEMBL 36 via Core Engine