Compound Detail
CHEMBL4098096
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CC(C)=CCc1cc2c(cc1O)C1=C(C(=O)C3=C(C1=O)S(=O)(=O)CCN3)C(C=C(C)C)O2
Basic Information
| ChEMBL ID | CHEMBL4098096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDYMWSHWACROJT-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
2.76
ALogP
7
HBA
2
HBD
109.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| L6 CHEMBL614793 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.64 | 5.575 | 2300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 290.0 | nM | 6.54 | Antiplasmodial activity against chloroquine-sensitive IEF stage of Plasmodium fa... | 28666857 |
| L6 | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar blue assay | 28666857 |
| Unchecked | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of Trypanosoma brucei recombinant farnesyltransferase using dansyl pe... | 28666857 |
| Unchecked | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of recombinant human farnesyltransferase using dansyl-GCVLS as substr... | 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