Compound Detail
CHEMBL2071264
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Cc1cn([C@H]2C[C@H](NC(=O)CC3CCC4(CC3)OOC3(OO4)C4CC5CC(C4)CC3C5)[C@@H](CO)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL2071264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEZPXSKACPZJDM-ICCYPXEWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
1.95
ALogP
10
HBA
3
HBD
150.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.0 | 6.83 | 100.0 | 2 |
| HeLa CHEMBL399 | IC50 | 4.63 | 4.63 | 23380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 100.0 | nM | 7.0 | Antiplasmodial activity against drug resistant Plasmodium falciparum Dd2 ring st... | 22858300 |
| Plasmodium falciparum | IC50 | = | 220.0 | nM | 6.66 | Antiplasmodial activity against Plasmodium falciparum 3D7 ring stage cells asses... | 22858300 |
| HeLa | IC50 | = | 23380.0 | nM | 4.63 | Cytotoxicity against human HeLa cells by MTT assay | 22858300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22858300 | 10.1016/j.bmc.2012.06.038 | Unchecked | 3 |
| 22858300 | 10.1016/j.bmc.2012.06.038 | Plasmodium falciparum | 2 |
| 22858300 | 10.1016/j.bmc.2012.06.038 | Human immunodeficiency virus 1 | 1 |
| 22858300 | 10.1016/j.bmc.2012.06.038 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine