Detailed information for compound 1304255
Basic information
Technical information
- TDR Targets ID: 1304255
- Name: tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy- 1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-1-m ethoxy-6-[(2-methylpropan-2-yl)oxycarbonylami no]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]pipe razine-1-carboxylate
- MW: 769.844 | Formula: C36H51N9O10
-
H donors: 2
H acceptors: 10
LogP: 2.1
Rotable bonds: 22
Rule of 5 violations (Lipinski): 2 - SMILES: COC(=O)[C@@H](n1nnc(c1)c1cc(cc(c1)c1nnn(c1)[C@H](C(=O)OC)CO)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C
- InChi: 1S/C36H51N9O10/c1-35(2,3)54-33(50)37-12-10-9-11-28(31(48)52-7)44-20-26(38-40-44)23-17-24(27-21-45(41-39-27)29(22-46)32(49)53-8)19-25(18-23)30(47)42-13-15-43(16-14-42)34(51)55-36(4,5)6/h17-21,28-29,46H,9-16,22H2,1-8H3,(H,37,50)/t28-,29-/m0/s1
- InChiKey: FBTQKSMRCNYUNJ-VMPREFPWSA-N
Network
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Synonyms
- tert-butyl 4-[3-[1-[(1S)-5-(tert-butoxycarbonylamino)-1-methoxycarbonyl-pentyl]triazol-4-yl]-5-[1-[(1S)-1-(hydroxymethyl)-2-methoxy-2-oxo-ethyl]triazol-4-yl]benzoyl]piperazine-1-carboxylate
- 4-[[3-[1-[(1S)-5-[(tert-butoxy-oxomethyl)amino]-1-methoxycarbonylpentyl]-4-triazolyl]-5-[1-[(1S)-1-(hydroxymethyl)-2-methoxy-2-oxoethyl]-4-triazolyl]phenyl]-oxomethyl]-1-piperazinecarboxylic acid tert-butyl ester
- 4-[3-[1-[(1S)-5-(tert-butoxycarbonylamino)-1-carbomethoxy-pentyl]triazol-4-yl]-5-[1-[(1S)-2-keto-2-methoxy-1-methylol-ethyl]triazol-4-yl]benzoyl]piperazine-1-carboxylic acid tert-butyl ester
- tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxo-propan-2-yl]-1,2,3-triazol-4-yl]-5-[1-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-hexan-2-yl]-1,2,3-triazol-4-yl]phenyl]carbonylpiperazine-1-carboxylate
- LU-MONO-KS
- MLS000560560
- SMR000327509
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | RecQ helicase-like | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | 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 % |
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.2804 | 1 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 0.2804 | 0.2726 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0107 | 0.0107 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q1 | 0.0024 | 0.2804 | 0.0376 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.2804 | 0.0376 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0107 | 0.000000002293 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0107 | 0.0423 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.2804 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.2523 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 1 | 1 |
| Echinococcus granulosus | ATP dependent DNA helicase Q1 | 0.0024 | 0.2804 | 0.0376 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 1 | 1 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0107 | 0.0381 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 1 | 1 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 0.2804 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.2804 | 1 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.2804 | 1 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.2804 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.2523 | 0.8958 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.2804 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.2523 | 0.2442 |
| Plasmodium falciparum | ATP-dependent DNA helicase Q1 | 0.0024 | 0.2804 | 1 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q5 | 0.0024 | 0.2804 | 0.0376 |
| Echinococcus granulosus | bloom syndrome protein | 0.0024 | 0.2804 | 0.0376 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.2523 | 0.2523 |
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 0.2804 | 0.2726 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.2523 | 1 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0024 | 0.2804 | 0.0376 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.2523 | 1 |
| Echinococcus granulosus | ATP dependent DNA helicase Q5 | 0.0024 | 0.2804 | 0.0376 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.2523 | 0.8958 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0107 | 0.0381 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 0.2804 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.2523 | 0.2523 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.2804 | 0.0376 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.2523 | 0.8998 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0024 | 0.2804 | 1 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 0.2804 | 0.2804 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.2804 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.2523 | 0.5 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0024 | 0.2804 | 0.0376 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 0.2804 | 1 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 0.2804 | 0.2804 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.2523 | 0.8998 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.2804 | 0.2726 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.2523 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0032 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 1 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) | 12.5893 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 16.5113 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 125.8925 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 |
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: CHEMBL1419268
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.