Compound Detail
CHEMBL4286880
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CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1
Basic Information
| ChEMBL ID | CHEMBL4286880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNKUDEFEBSXIJW-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
589.8
MW (Da)
4.63
ALogP
10
HBA
2
HBD
103.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.98
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-dependent protein kinase CHEMBL2169724 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.98 | 6.98 | 105.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-dependent protein kinase | IC50 | = | 0.9 | nM | 9.05 | Inhibition of Plasmodium falciparum protein kinase G | 30174152 |
| Plasmodium falciparum | EC50 | = | 105.0 | nM | 6.98 | 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 | No relevant target | 3 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | ADMET | 2 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | cGMP-dependent protein kinase | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Interleukin-1 receptor-associated kinase 1 | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Serine/threonine-protein kinase N2 | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Rho-associated protein kinase 2 | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Unchecked | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Ribosomal protein S6 kinase beta-1 | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Serine/threonine-protein kinase Sgk1 | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | RAC-beta serine/threonine-protein kinase | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Mitogen-activated protein kinase 1 | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Mitogen-activated protein kinase 9 | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Mitogen-activated protein kinase 8 | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Mitogen-activated protein kinase 3 | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Plasmodium falciparum | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | RAC-alpha serine/threonine-protein kinase | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | 3-phosphoinositide-dependent protein kinase 1 | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Ribosomal protein S6 kinase alpha-3 | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Ribosomal protein S6 kinase alpha-1 | 1 |
| 30174152 | 10.1016/j.bmcl.2018.08.028 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine