Compound Detail
CHEMBL269158
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Basic Information
| ChEMBL ID | CHEMBL269158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDOCNPCPPLPXRV-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
167.6
MW (Da)
1.80
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Ki 3 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Giardia intestinalis CHEMBL612652 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 6.9 | 6.9 | 125.0 | 2 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | Ki | 6.14 | 6.14 | 725.0 | 1 |
| Pteridine reductase, putative CHEMBL5228 | Ki | 4.97 | 4.97 | 10600.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 3.14 | 3.14 | 731000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Giardia intestinalis | IC50 | = | 30.0 | nM | 7.52 | The compound was tested in vitro against the protozoa Giardia lamblia, for the i... | 12127542 |
| Entamoeba histolytica | IC50 | = | 125.0 | nM | 6.9 | The compound was tested in vitro against the protozoa Entamoeba histolytica, for... | 12127542 |
| Entamoeba histolytica | IC50 | = | 125.89 | nM | 6.9 | Antiamnesic activity against Entamoeba histolytica | 17074492 |
| Serotonin 3 (5-HT3) receptor | Ki | = | 725.0 | nM | 6.14 | Binding affinity for 5-HT3 receptor of NG108-15 cells using [3H]GR-65630 | 12643925 |
| Pteridine reductase, putative | Ki | = | 10600.0 | nM | 4.97 | Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reducti... | 19527033 |
| Unchecked | Ki | = | 11000.0 | nM | 4.96 | Inhibition of Trypanosoma brucei PTR1 by spectrophotometry | 24015767 |
| Beta-secretase 1 | IC50 | = | 731000.0 | nM | 3.14 | Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay | 20656487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19527033 | 10.1021/jm900414x | Pteridine reductase, putative | 2 |
| 20656487 | 10.1016/j.bmcl.2010.06.089 | Beta-secretase 1 | 2 |
| 12643925 | 10.1016/s0960-894x(03)00044-1 | Serotonin 3 (5-HT3) receptor | 1 |
| 12127542 | 10.1016/s0960-894x(02)00346-3 | Giardia intestinalis | 1 |
| 12127542 | 10.1016/s0960-894x(02)00346-3 | Entamoeba histolytica | 1 |
| 12127542 | 10.1016/s0960-894x(02)00346-3 | Trichinella spiralis | 1 |
| 17074492 | 10.1016/j.bmc.2006.10.019 | Entamoeba histolytica | 1 |
| 19527033 | 10.1021/jm900414x | Dihydrofolate reductase-thymidylate synthase | 1 |
| 19527033 | 10.1021/jm900414x | Dihydrofolate reductase | 1 |
| 24015767 | 10.1021/jm400362b | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine