Compound Detail
CHEMBL3601452
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COc1ccc(C[C@H](NC(=O)OC2CCCC3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
Basic Information
| ChEMBL ID | CHEMBL3601452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCBZRNYXXCIELG-WYFCWLEVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
777.9
MW (Da)
2.74
ALogP
15
HBA
4
HBD
200.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 10.0 | nM | 8.0 | Antimalarial activity against Plasmodium falciparum W2 assessed as inhibition of... | 25913864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25913864 | 10.1016/j.bmc.2015.04.017 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine