Compound Detail
CHEMBL403719
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C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OOC1(CCCCC1)OO5
Basic Information
| ChEMBL ID | CHEMBL403719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTWNKQFFFDFKAO-NNXBZSHVSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
5.26
ALogP
7
HBA
3
HBD
97.6
PSA (Ų)
0.43
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.96 | 6.8767 | 108.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 108.88 | nM | 6.96 | Antimalarial activity against Plasmodium falciparum W2 | 18330976 |
| Plasmodium falciparum | IC50 | = | 129.72 | nM | 6.89 | Antimalarial activity against Plasmodium falciparum D6 | 18330976 |
| Plasmodium falciparum | IC50 | = | 165.77 | nM | 6.78 | Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 | 18330976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18330976 | 10.1021/jm701417a | Plasmodium falciparum | 6 |
| 18330976 | 10.1021/jm701417a | U-251 | 3 |
| 18330976 | 10.1021/jm701417a | T47D | 3 |
| 18330976 | 10.1021/jm701417a | NCI/ADR-RES | 3 |
| 18330976 | 10.1021/jm701417a | DU-145 | 3 |
| 18330976 | 10.1021/jm701417a | PC-3 | 3 |
| 18330976 | 10.1021/jm701417a | UO-31 | 3 |
| 18330976 | 10.1021/jm701417a | 786-0 | 3 |
| 18330976 | 10.1021/jm701417a | IGROV-1 | 3 |
| 18330976 | 10.1021/jm701417a | SK-MEL-2 | 3 |
| 18330976 | 10.1021/jm701417a | LOX IMVI | 3 |
| 18330976 | 10.1021/jm701417a | SF-539 | 3 |
| 18330976 | 10.1021/jm701417a | SF-295 | 3 |
| 18330976 | 10.1021/jm701417a | NCI-H460 | 3 |
| 18330976 | 10.1021/jm701417a | HOP-92 | 3 |
| 18330976 | 10.1021/jm701417a | EKVX | 3 |
| 18330976 | 10.1021/jm701417a | SR | 3 |
| 18330976 | 10.1021/jm701417a | MOLT-4 | 3 |
| 18330976 | 10.1021/jm701417a | NON-PROTEIN TARGET | 3 |
| 18330976 | 10.1021/jm701417a | CCRF-CEM | 3 |
Data from ChEMBL 36 via Core Engine