Compound Detail
CHEMBL1774618
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O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1C1CCNCC1
Basic Information
| ChEMBL ID | CHEMBL1774618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAUQXZCCSDZODX-CJFMBICVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
2.33
ALogP
5
HBA
2
HBD
86.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MRC5 CHEMBL614181 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MRC5 | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human MRC5 SV2 cells after 72 hrs | 21504142 |
| Plasmodium falciparum | IC50 | = | 32000.0 | nM | 4.5 | Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum GH... | 21504142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21504142 | 10.1021/jm1014617 | Plasmodium falciparum | 1 |
| 21504142 | 10.1021/jm1014617 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine