Compound Detail
CHEMBL1774616
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Cn1ccnc1CN1CCC(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL1774616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYHMJLUAOHTSNR-AYWVHJORSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
2.98
ALogP
7
HBA
1
HBD
95.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 4000.0 | nM | 5.4 | Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum GH... | 21504142 |
| MRC5 | IC50 | = | 62000.0 | nM | 4.21 | Cytotoxicity against human MRC5 SV2 cells after 72 hrs | 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