Compound Detail
CHEMBL2402308
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CC1=C2CC(C)(C)/C(c3ccc(C(F)(F)F)cc3)=C/C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O
Basic Information
| ChEMBL ID | CHEMBL2402308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOTXTAPRMCVGAU-NWBFCAHESA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
6.61
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 5.23 | 5.225 | 5876.6 | 2 |
| HepG2 CHEMBL395 | EC50 | 4.58 | 4.58 | 26041.7 | 1 |
| BJ CHEMBL614358 | EC50 | 4.58 | 4.58 | 26041.7 | 1 |
| Raji CHEMBL614628 | EC50 | 4.58 | 4.58 | 26041.7 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.58 | 4.58 | 26041.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 5876.6 | nM | 5.23 | Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... | 23747806 |
| Plasmodium falciparum | EC50 | = | 6075.4 | nM | 5.22 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... | 23747806 |
| BJ | EC50 | = | 26041.7 | nM | 4.58 | Cytotoxicity against human BJ cells after 72 hrs by celltiter-glo assay | 23747806 |
| HEK293 | EC50 | = | 26041.7 | nM | 4.58 | Cytotoxicity against HEK293 cells after 72 hrs by celltiter-glo assay | 23747806 |
| HepG2 | EC50 | = | 26041.7 | nM | 4.58 | Cytotoxicity against human HepG2 cells after 72 hrs by celltiter-glo assay | 23747806 |
| Raji | EC50 | = | 26041.7 | nM | 4.58 | Cytotoxicity against human Raji cells after 72 hrs by celltiter-glo assay | 23747806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23747806 | 10.1016/j.ejmech.2013.04.030 | Plasmodium falciparum | 2 |
| 23747806 | 10.1016/j.ejmech.2013.04.030 | No relevant target | 1 |
| 23747806 | 10.1016/j.ejmech.2013.04.030 | BJ | 1 |
| 23747806 | 10.1016/j.ejmech.2013.04.030 | HEK293 | 1 |
| 23747806 | 10.1016/j.ejmech.2013.04.030 | HepG2 | 1 |
| 23747806 | 10.1016/j.ejmech.2013.04.030 | Raji | 1 |
| 23747806 | 10.1016/j.ejmech.2013.04.030 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine