Compound Detail
CHEMBL611167
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C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N+]1(Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)C[C@@H]2C=C.[Br-]
Basic Information
| ChEMBL ID | CHEMBL611167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSMKONSAENMOEX-FJPBIRCQSA-M |
| Parent Compound | CHEMBL1198672 |
| Active Moiety | CHEMBL1198672 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
567.8
MW (Da)
8.69
ALogP
3
HBA
0
HBD
31.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.24 | 6.1 | 580.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 580.0 | nM | 6.24 | In vitro inhibition of parasite development of Plasmodium falciparum W2 in human... | 11992775 |
| Plasmodium falciparum | IC50 | = | 1100.0 | nM | 5.96 | In vitro antimalarial activity against Plasmodium falciparum W2 in human erythro... | 11992775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11992775 | 10.1016/s0960-894x(02)00173-7 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine