Detailed information for compound 186593

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.551 | Formula: C24H35N3O6
  • H donors: 2 H acceptors: 5 LogP: 4.98 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)Nc1cc(ccc1[N+](=O)[O-])N1CCC(CC1)C(=O)O)C(C)C
  • InChi: 1S/C24H35N3O6/c1-15(2)19-6-4-16(3)12-22(19)33-14-23(28)25-20-13-18(5-7-21(20)27(31)32)26-10-8-17(9-11-26)24(29)30/h5,7,13,15-17,19,22H,4,6,8-12,14H2,1-3H3,(H,25,28)(H,29,30)/t16-,19+,22-/m1/s1
  • InChiKey: UXNUWZCKACDTJY-GTCCEBARSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi serpin precursor serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1 402 aa 383 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0097 0.0087
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0322 0.0313
Entamoeba histolytica hypothetical protein 0.0023 0.0443 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0097 0.0087
Loa Loa (eye worm) hypothetical protein 0.001 0.0097 0.0087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2216 0.2209
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0097 0.0087
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0097 0.0087
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0322 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0097 0.0087
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0097 0.0259
Loa Loa (eye worm) hypothetical protein 0.0029 0.0585 0.0576
Brugia malayi RNA, U transporter 1 0.0082 0.1973 0.1965
Loa Loa (eye worm) hypothetical protein 0.001 0.0097 0.0087
Echinococcus granulosus g protein coupled receptor 0.0136 0.3371 0.3364
Echinococcus granulosus serine:threonine protein kinase TAO1 0.039 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2216 0.2209
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0097 0.0087
Onchocerca volvulus 0.001 0.0097 0.0259
Brugia malayi Serine/threonine-protein kinase SULU 0.039 1 1
Schistosoma mansoni serine/threonine protein kinase 0.039 1 1
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.039 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2216 0.2209
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0097 0.0087
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0097 0.0087
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.2216 0.2209
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0097 0.0087
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0443 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.0097 0.0087
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0585 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0322 0.5504
Echinococcus multilocularis g protein coupled receptor 0.0136 0.3371 0.3364
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0097 0.0087
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0097 0.0087
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0097 0.0087
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.1091 0.1083
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0097 0.0087
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0097 0.0087
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0585 0.0576
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0097 0.0087
Echinococcus granulosus 7tm_1 domain containing protein 0.0138 0.3433 0.3427
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0322 0.0313
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0097 0.0087
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0097 0.0087
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0322 0.0313
Plasmodium vivax importin-beta 2, putative 0.0029 0.0585 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0097 0.0087
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0097 0.0087
Loa Loa (eye worm) hypothetical protein 0.001 0.0097 0.0087
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.2216 0.2209
Schistosoma mansoni hypothetical protein 0.0048 0.1091 0.1083
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0097 0.0087
Loa Loa (eye worm) hypothetical protein 0.001 0.0097 0.0087
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0097 0.0087
Schistosoma mansoni survival motor neuron protein 0.0048 0.1091 0.1083
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0097 0.0087
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0097 0.0087
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0443 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0097 0.0087
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0097 0.0087
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0097 0.0087
Loa Loa (eye worm) hypothetical protein 0.001 0.0097 0.0087
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0097 0.0087
Loa Loa (eye worm) hypothetical protein 0.001 0.0097 0.0087
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0097 0.0087
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0322 0.5
Brugia malayi Importin beta-1 subunit 0.0029 0.0585 0.0576
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0585 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0443 1
Onchocerca volvulus 0.0136 0.3371 1
Echinococcus granulosus FTZ F1 alpha 0.001 0.0097 0.0087
Loa Loa (eye worm) hypothetical protein 0.001 0.0097 0.0087
Loa Loa (eye worm) hypothetical protein 0.001 0.0097 0.0087
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0097 0.0087
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0322 1
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0097 0.0087
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0443 1
Brugia malayi ecdysteroid receptor 0.001 0.0097 0.0087
Brugia malayi nuclear receptor NHR-88 0.001 0.0097 0.0087
Onchocerca volvulus 0.0048 0.1091 0.3219
Schistosoma mansoni thyroid hormone receptor 0.001 0.0097 0.0087
Brugia malayi steroid hormone receptor 0.001 0.0097 0.0087
Echinococcus multilocularis snurportin 1 0.0308 0.7865 0.7863
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0322 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.2216 0.2209
Plasmodium falciparum importin beta, putative 0.0029 0.0585 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0097 0.0087
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0097 0.0087
Echinococcus granulosus snurportin 1 0.0308 0.7865 0.7863
Schistosoma mansoni coup transcription factor 0.001 0.0097 0.0087
Schistosoma mansoni ap endonuclease 0.0019 0.0322 0.0313
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0097 0.0087
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0308 0.7865 0.7863
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.039 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0097 0.0087
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.6003 0.6
Schistosoma mansoni ap endonuclease 0.0019 0.0322 0.0313
Schistosoma mansoni nuclear hormone receptor 0.001 0.0097 0.0087
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0322 0.5
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0585 1
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0097 0.0087
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0097 0.0087
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.2216 0.2209
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0097 0.0087
Loa Loa (eye worm) hypothetical protein 0.0237 0.6003 0.6
Toxoplasma gondii exonuclease III APE 0.0019 0.0322 0.5429
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0097 0.0087
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.2216 0.2209
Loa Loa (eye worm) hypothetical protein 0.0136 0.3371 0.3364
Schistosoma mansoni hypothetical protein 0.0308 0.7865 0.7863
Echinococcus granulosus importin subunit beta 1 0.0029 0.0585 0.0576
Schistosoma mansoni importin beta-1 0.0029 0.0585 0.0576
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0097 0.0087
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0097 0.0087
Leishmania major importin beta-1 subunit, putative 0.0023 0.0443 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0322 0.0313
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0097 0.0087
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0097 0.0259
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0097 0.0087
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0097 0.0087
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0322 0.7212
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0097 0.0259
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.2216 0.2209
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0097 0.0087
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.6003 0.6
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0097 0.0087
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0097 0.0087
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0097 0.0087
Brugia malayi nuclear hormone receptor 0.001 0.0097 0.0087
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0097 0.0087
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0097 0.0087
Brugia malayi hypothetical protein 0.0237 0.6003 0.6
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0097 0.0087

Activities

Activity type Activity value Assay description Source Reference
F (ADMET) < 10 % Bioavailability in rat (cannulated) (dose 2 mg/kg) ChEMBL. 12951126
IC50 (functional) = 0.01 uM Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined using plasma clot lysis assay ChEMBL. 12951126
IC50 (functional) = 0.01 uM Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined using plasma clot lysis assay ChEMBL. 12951126
IC50 (binding) = 0.94 uM Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay ChEMBL. 12951126
IC50 (binding) = 0.94 uM Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay ChEMBL. 12951126

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

1 literature reference was collected for this gene.

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