Detailed information for compound 169117

Basic information

Technical information
  • TDR Targets ID: 169117
  • Name: (3S,6R,7aR)-5-oxo-6-[[(2S)-pyrrolidine-2-carb onyl]amino]-3,6,7,7a-tetrahydro-2H-pyrrolo[2, 1-b][1,3]thiazole-3-carboxamide
  • MW: 298.361 | Formula: C12H18N4O3S
  • H donors: 3 H acceptors: 3 LogP: -1.08 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1CCCN1)N[C@@H]1C[C@@H]2N(C1=O)[C@H](CS2)C(=O)N
  • InChi: 1S/C12H18N4O3S/c13-10(17)8-5-20-9-4-7(12(19)16(8)9)15-11(18)6-2-1-3-14-6/h6-9,14H,1-5H2,(H2,13,17)(H,15,18)/t6-,7+,8+,9+/m0/s1
  • InChiKey: NQEUVKZPCBSIAC-JQCXWYLXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3S,6R,7aR)-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b]thiazole-3-carboxamide
  • (3S,6R,7aR)-5-oxo-6-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b]thiazole-3-carboxamide
  • (3S,6R,7aR)-5-oxo-6-[[(2S)-pyrrolidin-2-yl]carbonylamino]-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxamide
  • (3S,6R,7aR)-5-keto-6-[[(2S)-prolyl]amino]-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b]thiazole-3-carboxamide

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
Schistosoma mansoni peter pan-related 0.0071 0.0525 0.0652
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.006 0.0317 0.0394
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0522 0.0649
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0191 0.2754 0.1705
Echinococcus granulosus p2X purinoceptor 4 0.0275 0.4305 0.5352
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0522 0.0649
Brugia malayi glutathione reductase 0.0075 0.061 0.2993
Echinococcus multilocularis geminin 0.0167 0.2294 0.2852
Loa Loa (eye worm) hypothetical protein 0.0071 0.0522 0.0508
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0583 1 1
Echinococcus granulosus zinc finger protein 598 0.007 0.0517 0.0642
Schistosoma mansoni hypothetical protein 0.0477 0.8043 1
Brugia malayi Brix domain containing protein 0.0071 0.0525 0.2575
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0931 0.0873
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0931 0.0873
Echinococcus granulosus ectonucleotide 0.006 0.0317 0.0394
Giardia lamblia Fructose-bisphosphate aldolase 0.0583 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0075 0.061 0.6552
Plasmodium vivax thioredoxin reductase, putative 0.0075 0.061 1
Schistosoma mansoni hypothetical protein 0.0153 0.2038 0.2534
Echinococcus multilocularis thioredoxin glutathione reductase 0.0076 0.0629 0.0782
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.012 0.059
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0931 0.0873
Treponema pallidum fructose-bisphosphate aldolase 0.0583 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0477 0.8043 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0172 0.2398 0.4618
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.012 0.059
Toxoplasma gondii thioredoxin reductase 0.0075 0.061 1
Echinococcus multilocularis p2X purinoceptor 4 0.0275 0.4305 0.5352
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0583 1 1
Plasmodium falciparum thioredoxin reductase 0.0075 0.061 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0583 1 1
Onchocerca volvulus 0.0153 0.2038 1
Schistosoma mansoni P2X receptor subunit 0.0136 0.1738 0.2161
Echinococcus multilocularis zinc finger protein 598 0.007 0.0517 0.0642
Plasmodium vivax glutathione reductase, putative 0.0075 0.061 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0071 0.0522 0.0649
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0172 0.2398 0.4618
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0583 1 1
Loa Loa (eye worm) glutathione reductase 0.0075 0.061 0.0618
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0522 0.0649
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0522 0.0649
Echinococcus granulosus geminin 0.0167 0.2294 0.2852
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0583 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0522 0.0508
Echinococcus multilocularis ectonucleotide 0.006 0.0317 0.0394
Mycobacterium tuberculosis Probable reductase 0.0172 0.2398 0.4618
Echinococcus granulosus peter pan 0.0071 0.0525 0.0652
Echinococcus multilocularis p2X purinoceptor 4 0.0275 0.4305 0.5352
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.0931 1
Trypanosoma brucei trypanothione reductase 0.0075 0.061 0.6552
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.0931 0.1157
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0931 0.0873
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0931 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0285 0.4483 1
Schistosoma mansoni peter pan-related 0.0071 0.0525 0.0652
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0285 0.4483 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0071 0.0522 0.0649
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0522 0.0649
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0153 0.2038 0.2421
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0071 0.0522 0.0649
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0522 0.0649
Schistosoma mansoni P2X receptor subunit 0.0275 0.4305 0.5352
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0071 0.0522 0.0649
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.0931 0.2696
Schistosoma mansoni P2X receptor subunit 0.0275 0.4305 0.5352
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0522 0.0649
Echinococcus multilocularis small conductance calcium activated potassium 0.0477 0.8043 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0931 0.0873
Schistosoma mansoni hypothetical protein 0.0167 0.2294 0.2852
Echinococcus multilocularis p2X purinoceptor 4 0.0275 0.4305 0.5352
Echinococcus granulosus thioredoxin glutathione reductase 0.0076 0.0629 0.0782
Loa Loa (eye worm) thioredoxin reductase 0.0075 0.061 0.0618
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0172 0.2398 0.4618
Schistosoma mansoni P2X receptor subunit 0.0136 0.1738 0.2161
Echinococcus granulosus p2X purinoceptor 4 0.0275 0.4305 0.5352
Echinococcus granulosus small conductance calcium activated potassium 0.0477 0.8043 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0522 0.0649
Trypanosoma brucei polo-like protein kinase 0.0093 0.0931 1
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.0931 0.1157
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0583 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0191 0.2754 0.5535
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.0931 0.4568
Echinococcus granulosus p2X purinoceptor 4 0.0275 0.4305 0.5352
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0191 0.2754 0.5535
Trypanosoma cruzi peter pan protein, putative 0.0071 0.0525 0.5637
Brugia malayi Thioredoxin reductase 0.0075 0.061 0.2993
Trypanosoma brucei brix domain containing protein, putative 0.0071 0.0525 0.5637
Loa Loa (eye worm) hypothetical protein 0.0071 0.0522 0.0508
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.006 0.0317 0.0394
Schistosoma mansoni calcium-activated potassium channel 0.0477 0.8043 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0583 1 1
Plasmodium falciparum glutathione reductase 0.0075 0.061 1
Trypanosoma cruzi peter pan protein, putative 0.0071 0.0525 0.5637
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0071 0.0522 0.2563
Loa Loa (eye worm) hypothetical protein 0.006 0.0317 0.0248
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0931 0.0873
Mycobacterium tuberculosis Probable dehydrogenase 0.0172 0.2398 0.4618
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0522 0.0649
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0172 0.2398 0.4618
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0285 0.4483 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.0931 0.1157
Trichomonas vaginalis ssf, putative 0.0071 0.0525 0.0464
Loa Loa (eye worm) hypothetical protein 0.0239 0.3641 0.4443
Loa Loa (eye worm) hypothetical protein 0.0215 0.3187 0.387
Schistosoma mansoni kinase 0.0047 0.0087 0.0108
Onchocerca volvulus Peter pan protein homolog 0.0071 0.0525 0.0016
Brugia malayi Thrombospondin type 1 domain containing protein 0.0153 0.2038 1
Giardia lamblia Kinase, PLK 0.0093 0.0931 0.0429
Echinococcus multilocularis peter pan 0.0071 0.0525 0.0652
Loa Loa (eye worm) brix domain-containing protein 0.0071 0.0525 0.0511
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0583 1 1
Schistosoma mansoni calcium-activated potassium channel 0.0454 0.7613 0.9465
Leishmania major peter pan protein, putative 0.0071 0.0525 0.5637
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0522 0.0649
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0931 0.0873
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0522 0.0649
Schistosoma mansoni hypothetical protein 0.0167 0.2294 0.2852
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.0931 0.0429
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0583 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0191 0.2754 0.5535
Leishmania major trypanothione reductase 0.0075 0.061 0.6552
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0931 1
Toxoplasma gondii brix domain-containing protein 0.0071 0.0525 0.8603
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.0931 0.1023

Activities

Activity type Activity value Assay description Source Reference
Enhancement (functional) = 23 % Dopamine receptor modulating activity of compound was evaluated by rat nigrostriatal 6-hydroxydopamine lesion rotation model at dose of 0.1 ug/kg given intraperitoneally ChEMBL. 12593653
Enhancement (functional) = 23 % Dopamine receptor modulating activity of compound was evaluated by rat nigrostriatal 6-hydroxydopamine lesion rotation model at dose of 0.1 ug/kg given intraperitoneally ChEMBL. 12593653
Increase (functional) = 23 % Effect of the compound on rotational behavior in rat after i.p. administration of 0.1 ug/kg ChEMBL. 10425107

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

2 literature references were collected for this gene.

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