Compound Detail
CHEMBL1774691
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O=C1[C@H]2Cc3c([nH]c4ncccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL1774691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXKOXCVIBTVTLY-RLACGHOJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
3.25
ALogP
6
HBA
1
HBD
91.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.01 | 6.01 | 970.0 | 2 |
| MRC5 CHEMBL614181 | IC50 | 4.66 | 4.66 | 22000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 970.0 | nM | 6.01 | Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum GH... | 21504142 |
| Plasmodium falciparum | IC50 | = | 970.0 | nM | 6.01 | Antiplasmodial activity against GHA chloroquine sensitive Plasmodium falciparum | 34058709 |
| MRC5 | IC50 | = | 22000.0 | nM | 4.66 | Cytotoxicity against human MRC5 SV2 cells after 72 hrs | 21504142 |
| MRC5 | IC50 | = | 22000.0 | nM | 4.66 | Cytotoxicity against human MRC5 cells | 34058709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21504142 | 10.1021/jm1014617 | Plasmodium falciparum | 1 |
| 21504142 | 10.1021/jm1014617 | MRC5 | 1 |
| 34058709 | 10.1016/j.ejmech.2021.113536 | Plasmodium falciparum | 1 |
| 34058709 | 10.1016/j.ejmech.2021.113536 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine