Compound Detail
CHEMBL4172324
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CC1=C(CCCOC(=O)C[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)C(C(C)C)=CC1=O
Basic Information
| ChEMBL ID | CHEMBL4172324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMALXAORBHAWIF-VVRCHDOPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
5.00
ALogP
8
HBA
0
HBD
97.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.27 | 7.27 | 54.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 54.0 | nM | 7.27 | Antiplasmodial activity against Plasmodium falciparum 3D7 ring stage parasites i... | 29937978 |
| Human betaherpesvirus 5 | EC50 | = | 800.0 | nM | 6.1 | Antiviral activity against recombinant HCMV AD169 expressing GFP infected in hum... | 29937978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29937978 | 10.1021/acsmedchemlett.7b00412 | Plasmodium falciparum | 1 |
| 29937978 | 10.1021/acsmedchemlett.7b00412 | Human betaherpesvirus 5 | 1 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | HCT-116 | 1 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine