Detailed information for compound 1337147
Basic information
Technical information
- TDR Targets ID: 1337147
- Name: 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[ (4-methoxyphenyl)amino]-2-oxoethyl]triazole-4 -carboxamide
- MW: 424.41 | Formula: C20H20N6O5
-
H donors: 3
H acceptors: 4
LogP: 1.79
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)NC(=O)Cn1nnc(c1N)C(=O)NCc1ccc2c(c1)OCO2
- InChi: 1S/C20H20N6O5/c1-29-14-5-3-13(4-6-14)23-17(27)10-26-19(21)18(24-25-26)20(28)22-9-12-2-7-15-16(8-12)31-11-30-15/h2-8H,9-11,21H2,1H3,(H,22,28)(H,23,27)
- InChiKey: DQSDWZSAOXTZJJ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[(4-methoxyphenyl)amino]-2-oxo-ethyl]triazole-4-carboxamide
- 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[(4-methoxyphenyl)amino]-2-oxoethyl]-4-triazolecarboxamide
- 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-keto-2-[(4-methoxyphenyl)amino]ethyl]triazole-4-carboxamide
- 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[(4-methoxyphenyl)amino]-2-oxo-ethyl]-1,2,3-triazole-4-carboxamide
- MLS000730774
- SMR000309149
- C368-0075
- NCGC00108085-01
- 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-{2-[(4-methoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ubiquitin specific peptidase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | RecQ helicase-like | 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 |
|---|---|---|---|---|---|
| Giardia lamblia | U5 small nuclear ribonucleoprotein 200 kDa helicase, putative | RecQ helicase-like | 649 aa | 521 aa | 19.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | ATP dependent DNA helicase Q1 | 0.0024 | 1 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 1 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 0.5 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q5 | 0.0024 | 1 | 0.5 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 1 | 1 |
| Echinococcus granulosus | bloom syndrome protein | 0.0024 | 1 | 0.5 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0381 | 0.0381 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 1 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q1 | 0.0024 | 1 | 0.5 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0024 | 1 | 0.5 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 1 | 1 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0381 | 0.0381 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0381 | 0.00000000841 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 1 |
| Treponema pallidum | ATP-dependent DNA helicase | 0.0012 | 0.0381 | 0.5 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 1 | 0.5 |
| Plasmodium falciparum | ATP-dependent DNA helicase Q1 | 0.0024 | 1 | 0.5 |
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 1 | 1 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 1 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0381 | 0.0381 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 1 | 0.5 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 1 | 0.5 |
| Echinococcus granulosus | ATP dependent DNA helicase Q5 | 0.0024 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 1 | 1 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0381 | 1 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 1 | 1 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0024 | 1 | 0.5 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0024 | 1 | 0.5 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 0.5 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 0.5 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 1.4125 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] | ChEMBL. | No reference |
| Potency (functional) | 6.5733 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.081 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | 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: CHEMBL1430672
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.