Compound Detail
CHEMBL443420
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C[n+]1ccc2c([nH]c3ccccc32)c1C1=C[C@@]2(O)CC/C=C\CCCCN3CCC1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3.O=S(=O)([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL443420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKGIEXAJEDKIJT-GTWBRYFRSA-N |
| Parent Compound | CHEMBL1185968 |
| Active Moiety | CHEMBL1185968 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
563.8
MW (Da)
6.29
ALogP
3
HBA
2
HBD
46.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.13 | 6.065 | 736.0 | 2 |
| Mycobacterium intracellulare CHEMBL612640 | IC50 | 4.75 | 4.75 | 17800.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 4.35 | 4.35 | 44500.0 | 1 |
| Cryptococcus neoformans CHEMBL365 | IC50 | 4.15 | 4.15 | 71100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 736.0 | nM | 6.13 | Antimalarial activity after 72 hrs against chloroquine-sensitive Plasmodium falc... | 18595720 |
| Plasmodium falciparum | IC50 | = | 1011.0 | nM | 6.0 | Antimalarial activity after 72 hrs against chloroquine-resistant Plasmodium falc... | 18595720 |
| Mycobacterium intracellulare | IC50 | = | 17800.0 | nM | 4.75 | Antimicrobial activity against Mycobacterium intracellular ATCC 23068 | 18595720 |
| Staphylococcus aureus | IC50 | = | 44500.0 | nM | 4.35 | Antimicrobial activity against methicillin-resistant Staphylococcus aureus ATCC ... | 18595720 |
| Cryptococcus neoformans | IC50 | = | 71100.0 | nM | 4.15 | Antimicrobial activity against Cryptococcus neoformans ATCC 90113 | 18595720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18595720 | 10.1016/j.bmc.2008.05.079 | Staphylococcus aureus | 3 |
| 18595720 | 10.1016/j.bmc.2008.05.079 | Mycobacterium intracellulare | 3 |
| 18595720 | 10.1016/j.bmc.2008.05.079 | Plasmodium falciparum | 2 |
| 18595720 | 10.1016/j.bmc.2008.05.079 | Unchecked | 2 |
| 18595720 | 10.1016/j.bmc.2008.05.079 | Cryptococcus neoformans | 2 |
| 18595720 | 10.1016/j.bmc.2008.05.079 | Hepatitis C virus | 2 |
| 18595720 | 10.1016/j.bmc.2008.05.079 | Vero | 1 |
| 18595720 | 10.1016/j.bmc.2008.05.079 | Candida albicans | 1 |
| 18595720 | 10.1016/j.bmc.2008.05.079 | Escherichia coli | 1 |
| 18595720 | 10.1016/j.bmc.2008.05.079 | Pseudomonas aeruginosa | 1 |
| 18595720 | 10.1016/j.bmc.2008.05.079 | Aspergillus fumigatus | 1 |
Data from ChEMBL 36 via Core Engine