Compound Detail
CHEMBL602176
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CO[C@H]1[C@H](C)[C@@H]([C@H]2CC[C@H]([C@@H]3CC[C@H]([C@@]4(C)O[C@]5(O[C@H](C[C@@H]6O[C@](O)([C@@H](C)C(=O)O)[C@@H](C)[C@H](O[C@H]7CC[C@H](OC)[C@@H](C)O7)[C@@]6(C)OC)C[C@@H](OC)[C@H]5C)[C@H](C)[C@H]4OC)O3)O2)O[C@](C)(O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL602176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHDSQRNKIIRGBB-IMLQASJLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
945.2
MW (Da)
5.22
ALogP
16
HBA
3
HBD
197.8
PSA (Ų)
0.20
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.71 | 8.295 | 1.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 1.926 | nM | 8.71 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 13.32 | nM | 7.88 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine