Compound Detail
CHEMBL3601446
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CC(C)C[C@H](NC(=O)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3601446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITNHADIEKAKJTK-HMNIEWEMSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
720.9
MW (Da)
6.57
ALogP
8
HBA
2
HBD
129.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.73 | 7.64 | 18.5 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.74 | 5.74 | 1802.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 18.5 | nM | 7.73 | Antimalarial activity against Plasmodium falciparum W2 assessed as inhibition of... | 25913864 |
| Plasmodium falciparum | IC50 | = | 28.4 | nM | 7.55 | Antimalarial activity against Plasmodium falciparum 3D7 assessed as inhibition o... | 25913864 |
| Unchecked | IC50 | = | 1802.0 | nM | 5.74 | Inhibition of Plasmodium falciparum FP2 | 25913864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25913864 | 10.1016/j.bmc.2015.04.017 | Plasmodium falciparum | 2 |
| 25913864 | 10.1016/j.bmc.2015.04.017 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine