Compound Detail
CHEMBL3038220
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C[C@H]1[C@H](OC(=O)CCC(=O)OCC(COC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)C(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL3038220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNFMKSKVRDQHGH-MEMJZDQTSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
852.9
MW (Da)
4.84
ALogP
17
HBA
1
HBD
216.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.94
EC50 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.62 | 8.62 | 2.4 | 1 |
| TRAMP-C2H CHEMBL614369 | IC50 | 6.94 | 6.94 | 116.0 | 1 |
| C2G cell line CHEMBL613541 | IC50 | 6.87 | 6.87 | 134.0 | 1 |
| TRAMP-C1A CHEMBL614367 | IC50 | 6.8 | 6.8 | 158.7 | 1 |
| C2D cell line CHEMBL614368 | IC50 | 6.64 | 6.64 | 231.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 2.4 | nM | 8.62 | In vitro antimalarial activity for Plasmodium falciparum NF54 infected mice (Mus... | 14971910 |
| TRAMP-C2H | IC50 | = | 116.0 | nM | 6.94 | Inhibitory concentration to inhibit growth of C2H prostate cancer cell line by u... | 14971910 |
| C2G cell line | IC50 | = | 134.0 | nM | 6.87 | Inhibitory concentration to inhibit growth of C2G prostate cancer cell line by u... | 14971910 |
| TRAMP-C1A | IC50 | = | 158.7 | nM | 6.8 | Inhibitory concentration to inhibit growth of C1A prostate cancer cell line by u... | 14971910 |
| C2D cell line | IC50 | = | 231.4 | nM | 6.64 | Inhibitory concentration to inhibit growth of C2D prostate cancer cell line by u... | 14971910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14971910 | 10.1021/jm0303711 | Mus musculus | 5 |
| 14971910 | 10.1021/jm0303711 | Plasmodium falciparum | 3 |
| 14971910 | 10.1021/jm0303711 | ADMET | 1 |
| 14971910 | 10.1021/jm0303711 | TRAMP-C1A | 1 |
| 14971910 | 10.1021/jm0303711 | C2D cell line | 1 |
| 14971910 | 10.1021/jm0303711 | C2G cell line | 1 |
| 14971910 | 10.1021/jm0303711 | TRAMP-C2H | 1 |
Data from ChEMBL 36 via Core Engine