Compound Detail
CHEMBL251077
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Basic Information
| ChEMBL ID | CHEMBL251077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIGUPJIJZYZJMV-VIBAHUMZSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
1.32
ALogP
6
HBA
1
HBD
68.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.37
EC50 2 meas. best 6.4
IC50 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dengue virus CHEMBL613757 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 6.37 | 6.37 | 430.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | Ki | 5.12 | 5.11 | 7600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dengue virus | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against dengue virus | 31128447 |
| dengue virus type 2 | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against Dengue virus 2 infected in human A549 cells assessed ... | 26771861 |
| Acetylcholinesterase | Ki | = | 430.0 | nM | 6.37 | Inhibition of AChE by Ellman's assay | 20655219 |
| Plasmodium falciparum | IC50 | = | 900.0 | nM | 6.05 | Antiplasmodial activity against Plasmodium falciparum F32-Tanzania after 24 hrs | 20627737 |
| Acetylcholinesterase | IC50 | = | 960.0 | nM | 6.02 | Inhibition of AChE by Ellman method | 17822295 |
| Cytochrome P450 3A4 | Ki | = | 7600.0 | nM | 5.12 | Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline | 19428250 |
| Cytochrome P450 3A4 | Ki | = | 7943.28 | nM | 5.1 | Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline | 19428250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19013823 | 10.1016/j.bmc.2008.10.061 | Unchecked | 3 |
| 19788245 | 10.1021/jm901031h | NON-PROTEIN TARGET | 3 |
| 29033234 | 10.1016/j.bmcl.2017.09.052 | Flavobacterium columnare | 2 |
| 19013823 | 10.1016/j.bmc.2008.10.061 | Plasmodium falciparum | 2 |
| 19428250 | 10.1016/j.bmcl.2009.04.086 | Cytochrome P450 3A4 | 2 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | NON-PROTEIN TARGET | 2 |
| 20627737 | 10.1016/j.bmc.2010.05.023 | Plasmodium falciparum | 1 |
| 26771861 | 10.1021/acs.jmedchem.5b01653 | Unchecked | 1 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | PC-3 | 1 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | SK-MEL-28 | 1 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | A549 | 1 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | T98G | 1 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | B16-F10 | 1 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | MCF7 | 1 |
| 20655219 | 10.1016/j.bmcl.2010.06.130 | Acetylcholinesterase | 1 |
| 17822295 | 10.1021/np0702077 | Acetylcholinesterase | 1 |
| 19788245 | 10.1021/jm901031h | B16-F10 | 1 |
| 19788245 | 10.1021/jm901031h | SK-MEL-28 | 1 |
| 19788245 | 10.1021/jm901031h | A549 | 1 |
| 19013823 | 10.1016/j.bmc.2008.10.061 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine