Compound Detail
CHEMBL4105597
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CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc2c(cc1O)C1=C(C(=O)C3=C(C1=O)S(=O)(=O)CCN3)C(/C=C(\C)CC/C=C(\C)CCC=C(C)C)O2
Basic Information
| ChEMBL ID | CHEMBL4105597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWVCBVFWKCZMGH-PRUHGJCISA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
728.0
MW (Da)
9.67
ALogP
7
HBA
2
HBD
109.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.33 | 5.305 | 4700.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of recombinant human farnesyltransferase using dansyl-GCVLS as substr... | 28666857 |
| Unchecked | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of Trypanosoma brucei recombinant farnesyltransferase using dansyl pe... | 28666857 |
| Plasmodium falciparum | IC50 | = | 7400.0 | nM | 5.13 | Antiplasmodial activity against chloroquine-sensitive IEF stage of Plasmodium fa... | 28666857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28666857 | 10.1016/j.bmc.2017.06.029 | Unchecked | 3 |
| 28666857 | 10.1016/j.bmc.2017.06.029 | Plasmodium falciparum | 1 |
| 28666857 | 10.1016/j.bmc.2017.06.029 | L6 | 1 |
| 28666857 | 10.1016/j.bmc.2017.06.029 | Staphylococcus aureus | 1 |
| 28666857 | 10.1016/j.bmc.2017.06.029 | Staphylococcus intermedius | 1 |
| 28666857 | 10.1016/j.bmc.2017.06.029 | Pseudomonas aeruginosa | 1 |
| 28666857 | 10.1016/j.bmc.2017.06.029 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine