Compound Detail
CHEMBL2022218
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O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4nonc4c3)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL2022218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNLDUAWIPCRXMQ-AQEANLGOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
3.66
ALogP
6
HBA
1
HBD
98.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 6000.0 | nM | 5.22 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum GHA ... | 22204607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22204607 | 10.1021/jm201422e | Plasmodium falciparum | 1 |
| 22204607 | 10.1021/jm201422e | MRC5 | 1 |
| 22204607 | 10.1021/jm201422e | ADMET | 1 |
Data from ChEMBL 36 via Core Engine