Compound Detail
CHEMBL318275
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Basic Information
| ChEMBL ID | CHEMBL318275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPNAVOJCQIEKQF-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
195.2
MW (Da)
1.79
ALogP
5
HBA
1
HBD
82.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.2
Ki 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trichomonas vaginalis CHEMBL612884 | IC50 | 6.2 | 6.2 | 625.0 | 1 |
| Pteridine reductase 1 CHEMBL6194 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Giardia intestinalis CHEMBL612652 | IC50 | 4.61 | 4.61 | 24430.0 | 1 |
| Pteridine reductase 1 CHEMBL6194 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trichomonas vaginalis | IC50 | = | 625.0 | nM | 6.2 | Trichomonicidal activity against Trichomonas vaginalis GT3 compound treated for ... | 25801157 |
| Pteridine reductase 1 | Ki | = | 3000.0 | nM | 5.52 | Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis | 21126022 |
| Giardia intestinalis | IC50 | = | 24430.0 | nM | 4.61 | Giardicidal activity against Giardia intestinalis IMSS:0696:1 compound treated f... | 25801157 |
| Pteridine reductase 1 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of Leishmania major PTR1 | 21126022 |
| Leishmania infantum | IC50 | = | 51000.0 | nM | 4.29 | Antimicrobial activity against Leishmania infantum | 20185316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25801157 | 10.1016/j.bmc.2015.02.059 | Trichomonas vaginalis | 3 |
| 21126022 | 10.1021/jm1010572 | Dihydrofolate reductase | 2 |
| 21126022 | 10.1021/jm1010572 | Pteridine reductase 1 | 2 |
| 24262887 | 10.1016/j.bmc.2013.10.037 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 10425092 | 10.1021/jm980202u | Rattus norvegicus | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Leishmania infantum | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Trichomonas vaginalis | 1 |
| 21126022 | 10.1021/jm1010572 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 25801157 | 10.1016/j.bmc.2015.02.059 | Unchecked | 1 |
| 25801157 | 10.1016/j.bmc.2015.02.059 | Vero | 1 |
| 25801157 | 10.1016/j.bmc.2015.02.059 | Giardia intestinalis | 1 |
| 32739649 | 10.1016/j.ejmech.2020.112556 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine