Compound Detail
CHEMBL4747247
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C[C@@H](C(=O)N1CC2CC2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4747247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSMUDMSNRMWDQP-AOCRQIFASA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.6
MW (Da)
2.16
ALogP
4
HBA
0
HBD
60.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.52 | 7.185 | 30.0 | 6 |
| Plasmodium knowlesi CHEMBL613011 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 30.0 | nM | 7.52 | Antimalarial activity against asexual blood stage of Plasmodium falciparum 3D7 a... | 33610028 |
| Plasmodium falciparum | EC50 | = | 60.0 | nM | 7.22 | Antimalarial activity against asexual blood stage of Mefloquine-resistant Plasmo... | 33610028 |
| Plasmodium falciparum | EC50 | = | 60.0 | nM | 7.22 | Antimalarial activity against asexual blood stage of artemisinin-resistant Plasm... | 33610028 |
| Plasmodium falciparum | EC50 | = | 70.0 | nM | 7.16 | Antimalarial activity against asexual blood stage of chloroquine-resistant Plasm... | 33610028 |
| Plasmodium falciparum | EC50 | = | 80.0 | nM | 7.1 | Antimalarial activity against asexual blood stage of chloroquine-resistant Plasm... | 33610028 |
| Plasmodium falciparum | EC50 | = | 130.0 | nM | 6.89 | Antimalarial activity against Plasmodium falciparum 3D7 incubated for 72 hrs by ... | 33610028 |
| Plasmodium knowlesi | EC50 | = | 140.0 | nM | 6.85 | Antimalarial activity against asexual blood stage of Plasmodium knowlesi YHI ass... | 33610028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33610028 | 10.1016/j.ejmech.2021.113253 | Plasmodium falciparum | 13 |
| 33610028 | 10.1016/j.ejmech.2021.113253 | HepG2 | 1 |
| 33610028 | 10.1016/j.ejmech.2021.113253 | Plasmodium knowlesi | 1 |
Data from ChEMBL 36 via Core Engine