Compound Detail
CHEMBL1081886
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Basic Information
| ChEMBL ID | CHEMBL1081886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIKIGCZSCQELMA-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
3.56
ALogP
4
HBA
6
HBD
157.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Pneumocystis carinii CHEMBL613064 | IC50 | 5.61 | 5.61 | 2440.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.54 | 5.54 | 2870.0 | 1 |
| Glutamate NMDA receptor CHEMBL1907608 | IC50 | 4.58 | 4.58 | 26500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 240.0 | nM | 6.62 | Antitrypanosomal activity against Multidrug-resistant Trypanosoma brucei rhodesi... | 19736009 |
| Trypanosoma brucei brucei | IC50 | = | 400.0 | nM | 6.4 | Antitrypanosomal activity against pentamidine-sensitive Trypanosoma brucei bruce... | 19736009 |
| Pneumocystis carinii | IC50 | = | 2440.0 | nM | 5.61 | Antipneumocystis activity against Pneumocystis carinii | 19736009 |
| A549 | IC50 | = | 2870.0 | nM | 5.54 | Cytotoxicity against human A549 cells | 19736009 |
| Glutamate NMDA receptor | IC50 | = | 26500.0 | nM | 4.58 | Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co... | 26117647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26117647 | 10.1016/j.bmc.2015.06.012 | Glutamate NMDA receptor | 4 |
| 19736009 | 10.1016/j.bmcl.2009.08.073 | Trypanosoma brucei brucei | 1 |
| 19736009 | 10.1016/j.bmcl.2009.08.073 | Trypanosoma brucei rhodesiense | 1 |
| 19736009 | 10.1016/j.bmcl.2009.08.073 | Pneumocystis carinii | 1 |
| 19736009 | 10.1016/j.bmcl.2009.08.073 | A549 | 1 |
| 19736009 | 10.1016/j.bmcl.2009.08.073 | Nucleic Acid | 1 |
| 27287367 | 10.1016/j.bmcl.2016.05.071 | Transmembrane protease serine 6 | 1 |
Data from ChEMBL 36 via Core Engine