Compound Detail
CHEMBL5288233
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CC(C)CCC[C@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCN5CCN([C@H]6O[C@@H]7O[C@]8(C)CC[C@H]9[C@H](C)CC[C@@H]([C@H]6C)[C@@]79OO8)CC5)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5288233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYCWXLQHFKNPSK-XHCGRFJFSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
835.3
MW (Da)
11.33
ALogP
8
HBA
0
HBD
69.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.28 | 7.1833 | 52.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 52.0 | nM | 7.28 | Antimalarial activity against Plasmodium falciparum K1 | 33508479 |
| Plasmodium falciparum | IC50 | = | 70.0 | nM | 7.16 | Antimalarial activity against Plasmodium falciparum W2 | 33508479 |
| Plasmodium falciparum | IC50 | = | 78.0 | nM | 7.11 | Antimalarial activity against Plasmodium falciparum NF54 | 33508479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33508479 | 10.1016/j.ejmech.2021.113193 | Plasmodium falciparum | 3 |
| 33508479 | 10.1016/j.ejmech.2021.113193 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine