Detailed information for compound 1722650
Basic information
Technical information
- Name: Unnamed compound
- MW: 522.556 | Formula: C25H30N8O5
-
H donors: 2
H acceptors: 7
LogP: 0.87
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: CCOC(=O)CN(c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)OC)Cc1cnc2c(n1)c(N)nc(n2)N
- InChi: 1S/C25H30N8O5/c1-3-38-19(34)14-33(13-17-12-28-22-20(29-17)21(26)30-25(27)31-22)18-6-4-15(5-7-18)23(35)32-10-8-16(9-11-32)24(36)37-2/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H4,26,27,28,30,31)
- InChiKey: WXSWGAQMSKCADT-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Leishmania major | pteridine reductase 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Leishmania infantum | pteridine reductase 1 | Get druggable targets OG5_133937 | All targets in OG5_133937 |
| Leishmania donovani | pteridine reductase 1 | Get druggable targets OG5_133937 | All targets in OG5_133937 |
| Leishmania mexicana | pteridine reductase 1 | Get druggable targets OG5_133937 | All targets in OG5_133937 |
| Leishmania major | pteridine reductase 1 | Get druggable targets OG5_133937 | All targets in OG5_133937 |
| Trypanosoma congolense | pteridine reductase 1 | Get druggable targets OG5_133937 | All targets in OG5_133937 |
| Leishmania braziliensis | pteridine reductase 1 | Get druggable targets OG5_133937 | All targets in OG5_133937 |
| Trypanosoma brucei | pteridine reductase 1 | Get druggable targets OG5_133937 | All targets in OG5_133937 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | 3-oxoacyl-[acyl-carrier-protein] reductase | pteridine reductase 1 | 288 aa | 281 aa | 25.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | pteridine reductase 1 | 0.0235 | 0.9862 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | = 37.8 % | Inhibition of pteridine reductase in Leishmania major promastigotes assessed as increase in pyrimethamine-induced growth inhibition by measuring parasite growth at 50 ug/mL | ChEMBL. | 22946585 |
| Activity (functional) | = 100.8 % | Antiparasitic activity against Leishmania major promastigotes assessed as parasite growth at 50 ug/mL | ChEMBL. | 22946585 |
| Activity (functional) | = 102.3 % | Antiparasitic activity against Leishmania mexicana promastigotes assessed as parasite growth at 50 ug/mL | ChEMBL. | 22946585 |
| GI (ADMET) | = 28 % | Toxicity against human MRC5 cells assessed as growth inhibition at 100 ug/mL | ChEMBL. | 22946585 |
| Inhibition (binding) | Inhibition of human DHFR at 30 uM by spectrophotometric analysis | ChEMBL. | 22946585 | |
| Inhibition (binding) | Inhibition of human TS at 30 uM by spectrophotometric analysis | ChEMBL. | 22946585 | |
| Ki (binding) | = 100 nM | Inhibition of Leishmania major PTR1 by spectrophotometric assay | ChEMBL. | 22946585 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL2178601
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.