Compound Detail
CHEMBL245154
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)N3CCCCC3)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL245154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYGMZEGRXLUAFX-MKDZJERZSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
629.9
MW (Da)
7.88
ALogP
7
HBA
0
HBD
83.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.26 | 7.1033 | 55.5 | 3 |
| HeLa CHEMBL399 | IC50 | 5.14 | 5.14 | 7244.4 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.04 | 5.04 | 9120.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 55.49 | nM | 7.26 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 84.74 | nM | 7.07 | Antimalarial activity against Plasmodium falciparum TM91C235 | 17887664 |
| Plasmodium falciparum | IC50 | = | 105.56 | nM | 6.98 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| HeLa | IC50 | = | 7244.36 | nM | 5.14 | Cytotoxicity against human HeLa cells | 20705369 |
| NON-PROTEIN TARGET | IC50 | = | 9120.11 | nM | 5.04 | Cytotoxicity against human Fem-X cells | 20705369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17887664 | 10.1021/jm070684m | Plasmodium falciparum | 6 |
| 20705369 | 10.1016/j.ejmech.2010.07.019 | HeLa | 1 |
| 20705369 | 10.1016/j.ejmech.2010.07.019 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine