Compound Detail
CHEMBL4098998
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N#Cc1ccc(-c2ccc(-c3ccc(CNCCCCCCCCNc4ccnc5cc(Cl)ccc45)cc3)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL4098998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNOAZFXSGNACRK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.2
MW (Da)
9.70
ALogP
5
HBA
2
HBD
60.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.01 | 6.885 | 97.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 97.26 | nM | 7.01 | Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as inhibition... | 37163950 |
| Plasmodium falciparum | IC50 | = | 174.12 | nM | 6.76 | Antimalarial activity against Plasmodium falciparum Dd2 assessed as reduction in... | 37163950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37163950 | 10.1016/j.ejmech.2023.115458 | Plasmodium falciparum | 2 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Botulinum neurotoxin type A | 1 |
Data from ChEMBL 36 via Core Engine