Compound Detail
CHEMBL211313
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Basic Information
| ChEMBL ID | CHEMBL211313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUTSCXRBSZSXSL-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
6.84
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.77 | 6.315 | 170.0 | 2 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 6.6 | 6.6 | 252.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.12 | 5.9 | 750.0 | 2 |
| J774.1 CHEMBL4296442 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 157.0 | nM | 6.8 | Inhibition of rat brain AChE | 16942022 |
| Plasmodium falciparum | IC50 | = | 170.0 | nM | 6.77 | Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip... | 27316542 |
| Butyrylcholinesterase | IC50 | = | 252.0 | nM | 6.6 | Inhibition of rat serum BuChE | 16942022 |
| Trypanosoma brucei brucei | IC50 | = | 750.0 | nM | 6.12 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... | 28698054 |
| Plasmodium falciparum | IC50 | = | 1390.0 | nM | 5.86 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 as... | 27316542 |
| Trypanosoma brucei brucei | IC50 | = | 2100.0 | nM | 5.68 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... | 28698054 |
| ADMET | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox... | 27316542 |
| J774.1 | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay | 28698054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16870429 | 10.1016/j.bmcl.2006.07.025 | Mycobacterium tuberculosis | 2 |
| 27316542 | 10.1016/j.bmc.2016.06.003 | Plasmodium falciparum | 2 |
| 27316542 | 10.1016/j.bmc.2016.06.003 | Unchecked | 2 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Trypanosoma brucei brucei | 2 |
| 16942022 | 10.1021/jm060164b | Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) | 1 |
| 16942022 | 10.1021/jm060164b | Butyrylcholinesterase | 1 |
| 16942022 | 10.1021/jm060164b | Acetylcholinesterase | 1 |
| 16870429 | 10.1016/j.bmcl.2006.07.025 | No relevant target | 1 |
| 27316542 | 10.1016/j.bmc.2016.06.003 | ADMET | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | J774.1 | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Unchecked | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Trypanothione reductase | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Leishmania infantum | 1 |
Data from ChEMBL 36 via Core Engine