Detailed information for compound 841485
Basic information
Technical information
- TDR Targets ID: 841485
- Name: methyl 2-[3-(4-methoxyphenyl)-7-oxotriazolo[5 ,4-d]pyrimidin-6-yl]butanoate
- MW: 343.337 | Formula: C16H17N5O4
-
H donors: 0
H acceptors: 4
LogP: 1.8
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)C(n1cnc2c(c1=O)nnn2c1ccc(cc1)OC)CC
- InChi: 1S/C16H17N5O4/c1-4-12(16(23)25-3)20-9-17-14-13(15(20)22)18-19-21(14)10-5-7-11(24-2)8-6-10/h5-9,12H,4H2,1-3H3
- InChiKey: PXWGRUCGBONTHF-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- methyl 2-[3-(4-methoxyphenyl)-7-oxo-triazolo[5,4-d]pyrimidin-6-yl]butanoate
- 2-[3-(4-methoxyphenyl)-7-oxo-6-triazolo[5,4-d]pyrimidinyl]butanoic acid methyl ester
- 2-[7-keto-3-(4-methoxyphenyl)triazolo[5,4-d]pyrimidin-6-yl]butyric acid methyl ester
- methyl 2-[3-(4-methoxyphenyl)-7-oxo-[1,2,3]triazolo[5,4-d]pyrimidin-6-yl]butanoate
- MLS000092861
- SMR000028498
- methyl 2-[3-(4-methoxyphenyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]butanoate
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | snurportin 1 | No references | |
| Homo sapiens | karyopherin (importin) beta 1 | No references | |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium vivax | importin-beta 2, putative | 0.0035 | 0.016 | 0.0338 |
| Trichomonas vaginalis | Importin beta-1 subunit, putative | 0.0028 | 0.0073 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.0667 | 0.145 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.0667 | 1 |
| Trypanosoma cruzi | S-adenosylmethionine decarboxylase proenzyme, putative | 0.0782 | 1 | 1 |
| Trichomonas vaginalis | Importin beta-1 subunit, putative | 0.0028 | 0.0073 | 1 |
| Echinococcus granulosus | importin subunit beta 1 | 0.0035 | 0.016 | 0.016 |
| Toxoplasma gondii | HEAT repeat-containing protein | 0.0035 | 0.016 | 0.2393 |
| Brugia malayi | RNA, U transporter 1 | 0.0099 | 0.1005 | 0.1005 |
| Entamoeba histolytica | hypothetical protein | 0.0028 | 0.0073 | 1 |
| Leishmania major | importin beta-1 subunit, putative | 0.0028 | 0.0073 | 0.0073 |
| Trypanosoma brucei | S-adenosylmethionine decarboxylase | 0.0782 | 1 | 1 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.0667 | 0.145 |
| Plasmodium falciparum | importin beta, putative | 0.0035 | 0.016 | 0.0338 |
| Leishmania major | S-adenosylmethionine decarboxylase | 0.0782 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0372 | 0.4598 | 1 |
| Loa Loa (eye worm) | S-adenosylmethionine decarboxylase proenzyme | 0.0782 | 1 | 1 |
| Trypanosoma brucei | importin beta-1 subunit, putative | 0.0035 | 0.016 | 0.016 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.0667 | 1 |
| Schistosoma mansoni | importin beta-1 | 0.0035 | 0.016 | 0.0347 |
| Echinococcus granulosus | snurportin 1 | 0.0372 | 0.4598 | 0.4598 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.0667 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.016 | 0.016 |
| Trypanosoma brucei | importin beta-1 subunit, putative | 0.0035 | 0.016 | 0.016 |
| Plasmodium vivax | S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative | 0.0381 | 0.4717 | 1 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0 | 0.5 |
| Trichomonas vaginalis | importin beta-1, putative | 0.0028 | 0.0073 | 1 |
| Plasmodium falciparum | S-adenosylmethionine decarboxylase/ornithine decarboxylase | 0.0381 | 0.4717 | 1 |
| Echinococcus multilocularis | snurportin 1 | 0.0372 | 0.4598 | 0.4598 |
| Echinococcus multilocularis | S adenosylmethionine decarboxylase proenzyme | 0.0782 | 1 | 1 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.0667 | 0.0667 |
| Trypanosoma cruzi | importin beta-1 subunit, putative | 0.0028 | 0.0073 | 0.0073 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.0667 | 0.0667 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.0667 | 0.0667 |
| Loa Loa (eye worm) | nucleolar RNA-associated protein alpha | 0.0372 | 0.4598 | 0.4598 |
| Echinococcus multilocularis | importin subunit beta 1 | 0.0035 | 0.016 | 0.016 |
| Trypanosoma brucei | S-adenosylmethionine decarboxylase proenzyme, putative | 0.0782 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.0667 | 1 |
| Echinococcus granulosus | S adenosylmethionine decarboxylase proenzyme | 0.0782 | 1 | 1 |
| Trypanosoma cruzi | S-adenosylmethionine decarboxylase proenzyme, putative | 0.0782 | 1 | 1 |
| Trypanosoma brucei | S-adenosylmethionine decarboxylase | 0.0782 | 1 | 1 |
| Brugia malayi | Importin beta-1 subunit | 0.0035 | 0.016 | 0.016 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.0667 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.5623 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 1.5849 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | ChEMBL. | No reference |
| Potency (functional) | 112.2018 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 |
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: CHEMBL1456202
- Search by Saint Jude
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.