Compound Detail
CHEMBL454986
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CO[C@]12C=C(c3c4[nH]c5ccccc5c4cc[n+]3C)C3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12.O=S(=O)([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL454986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVCVOOFKOUGDFE-FRNSZEQHSA-N |
| Parent Compound | CHEMBL1186229 |
| Active Moiety | CHEMBL1186229 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
577.8
MW (Da)
6.94
ALogP
3
HBA
1
HBD
35.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cryptococcus neoformans CHEMBL365 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cryptococcus neoformans | IC50 | = | 52000.0 | nM | 4.28 | Antimicrobial activity against Cryptococcus neoformans ATCC 90113 | 18595720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18595720 | 10.1016/j.bmc.2008.05.079 | Cryptococcus neoformans | 3 |
| 18595720 | 10.1016/j.bmc.2008.05.079 | Plasmodium falciparum | 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 | Staphylococcus aureus | 1 |
| 18595720 | 10.1016/j.bmc.2008.05.079 | Mycobacterium intracellulare | 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