Compound Detail
CHEMBL4098940
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CC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL4098940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTGVHLBCMZQKBB-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.6
MW (Da)
4.68
ALogP
6
HBA
2
HBD
108.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.36 | 5.495 | 440.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 440.0 | nM | 6.36 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 28400231 |
| Plasmodium falciparum | IC50 | = | 5300.0 | nM | 5.28 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 | 28400231 |
| Plasmodium falciparum | IC50 | = | 5300.0 | nM | 5.28 | Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as inhibition... | 37610242 |
| Plasmodium falciparum | IC50 | = | 8800.0 | nM | 5.06 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 | 28400231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28400231 | 10.1016/j.bmcl.2017.03.065 | Plasmodium falciparum | 3 |
| 28400231 | 10.1016/j.bmcl.2017.03.065 | HEK293 | 1 |
| 37610242 | 10.1021/acs.jnatprod.3c00458 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine