Compound Detail
CHEMBL4076843
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CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc2c1OC(/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=C2C(=O)C2=C(C1=O)S(=O)(=O)CCN2
Basic Information
| ChEMBL ID | CHEMBL4076843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVNIAIMPRGGHKF-PRUHGJCISA-N |
3
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 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.77 | 6.615 | 170.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.51 | 4.51 | 30600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 170.0 | nM | 6.77 | Inhibition of recombinant human farnesyltransferase using dansyl-GCVLS as substr... | 28666857 |
| Unchecked | IC50 | = | 350.0 | nM | 6.46 | Inhibition of Trypanosoma brucei recombinant farnesyltransferase using dansyl pe... | 28666857 |
| Plasmodium falciparum | IC50 | = | 4000.0 | nM | 5.4 | Antiplasmodial activity against chloroquine-sensitive IEF stage of Plasmodium fa... | 28666857 |
| L6 | IC50 | = | 30600.0 | nM | 4.51 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar blue assay | 28666857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28666857 | 10.1016/j.bmc.2017.06.029 | Unchecked | 2 |
| 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