Compound Detail
CHEMBL3121245
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
O=C1c2c(O)cc(O)cc2O[C@@]2(c3ccc(O)cc3)Oc3cc(O)c4c(c3[C@]12O)O[C@H](c1ccc(O)cc1)CC4
Basic Information
| ChEMBL ID | CHEMBL3121245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVPJDVHJFGPPAB-AXRGIPJOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
3.99
ALogP
10
HBA
6
HBD
166.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.28 | 5.28 | 5230.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.22 | 4.2 | 60580.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5230.0 | nM | 5.28 | Inhibition of recombinant Plasmodium falciparum falcipain 2 after 30 mins by flu... | 24530004 |
| Plasmodium falciparum | IC50 | = | 60580.0 | nM | 4.22 | Antiplasmodial activity against chloroquine-sensitive blood stage Plasmodium fal... | 24530004 |
| Plasmodium falciparum | IC50 | = | 66680.0 | nM | 4.18 | Antiplasmodial activity against chloroquine-resistant blood stage Plasmodium fal... | 24530004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24530004 | 10.1016/j.bmcl.2014.01.074 | Plasmodium falciparum | 2 |
| 24530004 | 10.1016/j.bmcl.2014.01.074 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine