Compound Detail
CHEMBL27022
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C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccccc12.[Br-]
Basic Information
| ChEMBL ID | CHEMBL27022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNRASPHWBXVSLH-OAJSDURCSA-M |
| Parent Compound | CHEMBL2027886 |
| Active Moiety | CHEMBL2027886 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
617.9
MW (Da)
9.71
ALogP
3
HBA
0
HBD
31.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.2 | 6.74 | 63.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 63.0 | nM | 7.2 | In vitro inhibition of parasite development of Plasmodium falciparum W2 in human... | 11992775 |
| Plasmodium falciparum | IC50 | = | 520.0 | nM | 6.28 | 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