Compound Detail
CHEMBL454476
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COc1ccc2cc1Oc1cc3c(cc1OC)CCN(C)[C@@H]3Cc1ccc(cc1)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3
Basic Information
| ChEMBL ID | CHEMBL454476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYHQIVSWYXBWOC-FQLXRVMXSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
6.86
ALogP
8
HBA
1
HBD
72.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.89 | 6.5833 | 128.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 128.0 | nM | 6.89 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 i... | 9917283 |
| Plasmodium falciparum | IC50 | = | 353.0 | nM | 6.45 | Antimalarial activity against Plasmodium falciparum | 19299148 |
| Plasmodium falciparum | IC50 | = | 387.0 | nM | 6.41 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 9917283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9917283 | 10.1021/np980144f | Plasmodium falciparum | 2 |
| 9917283 | 10.1021/np980144f | Unchecked | 2 |
| 9917283 | 10.1021/np980144f | KB | 1 |
| 19299148 | 10.1016/j.bmc.2009.02.050 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine