Compound Detail
CHEMBL3814528
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CN(C)CCCn1cnc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3814528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZAHTKMXGGUINR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL235085 |
| Active Moiety | CHEMBL235085 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
3.82
ALogP
9
HBA
3
HBD
131.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.35 | 5.305 | 4479.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 4479.0 | nM | 5.35 | Antimalarial activity against Plasmodium falciparum Dd2 incubated for 72 hours b... | 27212070 |
| Plasmodium falciparum | IC50 | = | 5491.0 | nM | 5.26 | Antimalarial activity against Plasmodium falciparum 3D7 incubated for 72 hours b... | 27212070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27212070 | 10.1016/j.bmcl.2016.05.039 | Plasmodium falciparum | 2 |
| 27212070 | 10.1016/j.bmcl.2016.05.039 | HEK293 | 1 |
| - | 10.6019/CHEMBL4513139 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513139 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513139 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513139 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513139 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513139 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513139 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513139 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine