Detailed information for compound 1365191

Basic information

Technical information
  • TDR Targets ID: 1365191
  • Name: ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6- dihydrothieno[5,4-c]pyridin-2-yl)carbamoyl]ph enyl]sulfonylpiperazine-1-carboxylate
  • MW: 559.701 | Formula: C26H33N5O5S2
  • H donors: 2 H acceptors: 5 LogP: 2.88 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)Nc1sc2c(c1C#N)CC(NC2(C)C)(C)C
  • InChi: 1S/C26H33N5O5S2/c1-6-36-24(33)30-11-13-31(14-12-30)38(34,35)18-9-7-17(8-10-18)22(32)28-23-20(16-27)19-15-25(2,3)29-26(4,5)21(19)37-23/h7-10,29H,6,11-15H2,1-5H3,(H,28,32)
  • InChiKey: JLGDBQQJYYMKDF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[4-[[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[5,4-c]pyridin-2-yl)amino]-oxomethyl]phenyl]sulfonyl-1-piperazinecarboxylic acid ethyl ester
  • 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylic acid ethyl ester
  • Oprea1_000336

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0023 0.0657 0.2158
Brugia malayi RNA recognition motif domain containing protein 0.0072 0.384 0.6366
Echinococcus multilocularis tar DNA binding protein 0.0072 0.384 0.384
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.3045 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.1335 0.1335
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.1581 0.0523
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.4479 0.7426
Leishmania major trypanothione reductase 0.0037 0.1581 0.5192
Loa Loa (eye worm) hypothetical protein 0.0072 0.3858 0.5371
Schistosoma mansoni hypothetical protein 0.0167 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.1335 0.1335
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.4479 0.4479
Trichomonas vaginalis mercuric reductase, putative 0.0013 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.1335 0.1335
Brugia malayi TAR-binding protein 0.0072 0.384 0.6366
Echinococcus granulosus tar DNA binding protein 0.0072 0.384 0.384
Plasmodium vivax glutathione reductase, putative 0.0037 0.1581 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0657 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.3045 0.3045
Mycobacterium tuberculosis Probable oxidoreductase 0.0094 0.5297 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0657 0.4157
Schistosoma mansoni tar DNA-binding protein 0.0072 0.384 0.384
Brugia malayi glutathione reductase 0.0037 0.1581 0.2621
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.1463 0.1463
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.1581 1
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0657 0.2158
Trichomonas vaginalis glutathione reductase, putative 0.0013 0 0.5
Schistosoma mansoni hypothetical protein 0.0072 0.3858 0.3858
Toxoplasma gondii thioredoxin reductase 0.0037 0.1581 0.5192
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.3045 1
Schistosoma mansoni hypothetical protein 0.0033 0.1335 0.1335
Brugia malayi Latrophilin receptor protein 2 0.0033 0.1335 0.2214
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.0657 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0023 0.0657 0.2158
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.1463 0.1463
Entamoeba histolytica hypothetical protein 0.0035 0.1463 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.3045 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.6032 1
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.3045 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0094 0.5297 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0657 0.4157
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.3858 0.6396
Mycobacterium tuberculosis Probable dehydrogenase 0.0085 0.4681 0.8837
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0085 0.4681 0.8837
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.1335 0.1335
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.4479 0.4479
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.3045 0.575
Entamoeba histolytica hypothetical protein 0.0035 0.1463 1
Schistosoma mansoni hypothetical protein 0.0167 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0094 0.5297 1
Entamoeba histolytica hypothetical protein 0.0035 0.1463 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.1463 0.1463
Plasmodium falciparum glutathione reductase 0.0037 0.1581 1
Brugia malayi RNA binding protein 0.0072 0.384 0.6366
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.1581 1
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0657 0.4157
Schistosoma mansoni hypothetical protein 0.0035 0.1463 0.1463
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.1335 0.2214
Schistosoma mansoni tar DNA-binding protein 0.0072 0.384 0.384
Loa Loa (eye worm) hypothetical protein 0.0082 0.4479 0.6694
Loa Loa (eye worm) RNA binding protein 0.0072 0.384 0.5333
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0085 0.4681 0.8672
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.3045 0.3045
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0072 0.384 0.5333
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0085 0.4681 0.8837
Loa Loa (eye worm) hypothetical protein 0.0106 0.6032 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.384 0.384
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.3045 0.3045
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.1613 0.1613
Plasmodium falciparum thioredoxin reductase 0.0037 0.1581 1
Schistosoma mansoni hypothetical protein 0.0033 0.1335 0.1335
Trypanosoma brucei trypanothione reductase 0.0037 0.1581 1
Schistosoma mansoni hypothetical protein 0.0033 0.1335 0.1335
Giardia lamblia NADH oxidase lateral transfer candidate 0.0013 0 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0085 0.4681 0.8837
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0023 0.0657 0.2158
Brugia malayi hypothetical protein 0.0035 0.1463 0.2425
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0023 0.0657 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.3045 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0657 0.1241
Schistosoma mansoni tar DNA-binding protein 0.0072 0.384 0.384
Echinococcus granulosus GPCR family 2 0.0033 0.1335 0.1335
Mycobacterium tuberculosis Probable reductase 0.0085 0.4681 0.8837
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.6032 1
Echinococcus multilocularis GPCR, family 2 0.0033 0.1335 0.1335
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.4479 0.4479
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0094 0.5297 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.384 0.384
Onchocerca volvulus 0.0082 0.4479 0.5
Brugia malayi Thioredoxin reductase 0.0037 0.1581 0.2621
Loa Loa (eye worm) TAR-binding protein 0.0072 0.384 0.5333
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.6032 1
Entamoeba histolytica hypothetical protein 0.0035 0.1463 1
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0023 0.0657 0.2158
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.3045 0.3045
Schistosoma mansoni hypothetical protein 0.0033 0.1335 0.1335
Loa Loa (eye worm) glutathione reductase 0.0037 0.1581 0.0523
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.1613 0.1613
Echinococcus multilocularis geminin 0.0167 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0037 0.1581 0.2985
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0085 0.4681 0.8837

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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