Compound Detail
CHEMBL4285682
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CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(C5CCNCC5)cc4)n3)s2)CC1
Basic Information
| ChEMBL ID | CHEMBL4285682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBJFPCBYRWLBPJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
6.43
ALogP
7
HBA
2
HBD
66.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.6
IC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-dependent protein kinase CHEMBL2169724 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-dependent protein kinase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of Plasmodium falciparum protein kinase G | 30174152 |
| Plasmodium falciparum | EC50 | = | 25.0 | nM | 7.6 | Antimalarial activity against Plasmodium falciparum after 48 hrs by microbeta sc... | 30174152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Plasmodium falciparum | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | cGMP-dependent protein kinase | 1 |
Data from ChEMBL 36 via Core Engine