Compound Detail
CHEMBL1773163
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Cc1cc(NCCCN2CCCCC2)c2ccc3c(ccc4c(NCCCN5CCCCC5)cc(C)nc43)c2n1.Cl
Basic Information
| ChEMBL ID | CHEMBL1773163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROVMOYLTTYUCCJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1789352 |
| Active Moiety | CHEMBL1789352 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
538.8
MW (Da)
7.13
ALogP
6
HBA
2
HBD
56.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.16 | 7.9333 | 7.0 | 3 |
| Ebolavirus CHEMBL4434621 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 6.98 | nM | 8.16 | Antimalarial activity against Plasmodium falciparum W2 | 21265542 |
| Plasmodium falciparum | IC50 | = | 9.26 | nM | 8.03 | Antimalarial activity against Plasmodium falciparum D6 | 21265542 |
| Plasmodium falciparum | IC50 | = | 24.84 | nM | 7.61 | Antimalarial activity against Plasmodium falciparum C235 | 21265542 |
| Ebolavirus | IC50 | = | 5000.0 | nM | 5.3 | Antiviral activity against Zaire ebolavirus expressing enhanced GFP in Vero 76 c... | 21265542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21265542 | 10.1021/jm100938u | Plasmodium falciparum | 8 |
| 21265542 | 10.1021/jm100938u | Ebolavirus | 2 |
| 21265542 | 10.1021/jm100938u | Botulinum neurotoxin type A | 1 |
| 21265542 | 10.1021/jm100938u | Vero | 1 |
Data from ChEMBL 36 via Core Engine