Compound Detail
CHEMBL3600961
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COc1cc(NC(C)CCCNC(=O)c2ccc(CO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL3600961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVHGDJACUJUWGU-AIJKMRHLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
659.8
MW (Da)
6.98
ALogP
9
HBA
2
HBD
109.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Plasmodium berghei CHEMBL612653 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 5.1 | nM | 8.29 | Antimalarial activity against Plasmodium falciparum W2 assessed as inhibition of... | 25913864 |
| Plasmodium berghei | IC50 | = | 67.0 | nM | 7.17 | Antimalarial activity against liver stage of Plasmodium berghei | 25913864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25913864 | 10.1016/j.bmc.2015.04.017 | Plasmodium falciparum | 1 |
| 25913864 | 10.1016/j.bmc.2015.04.017 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine