Detailed information for compound 51090

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 604.18 | Formula: C31H46ClN5O5
  • H donors: 5 H acceptors: 5 LogP: 6.18 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC[C@@H](C(=O)O)NC(=O)[C@@H](Cc1c(Cl)[nH]c2c1cccc2)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)CC(C)C
  • InChi: 1S/C31H46ClN5O5/c1-6-7-14-24(30(40)41)34-29(39)26(17-22-21-13-8-9-15-23(21)33-27(22)32)35-28(38)25(16-18(2)3)36-31(42)37-19(4)11-10-12-20(37)5/h8-9,13,15,18-20,24-26,33H,6-7,10-12,14,16-17H2,1-5H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t19-,20+,24-,25?,26+/m0/s1
  • InChiKey: GWMBPTBOMGCAGT-XXEUSHBOSA-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
Sus scrofa Endothelin receptor ET-B Starlite/ChEMBL No references
Sus scrofa Endothelin receptor ET-A Starlite/ChEMBL No 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
Onchocerca volvulus Endothelin receptor ET-B   443 aa 371 aa 20.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Endothelin receptor ET-B   443 aa 392 aa 23.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0035 0.001 0.0017
Brugia malayi RNA recognition motif domain containing protein 0.1427 0.5553 0.5553
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0113 0.0319 0.0575
Echinococcus multilocularis smad 0.0173 0.056 0.1009
Echinococcus granulosus GPCR family 2 0.0444 0.1638 0.295
Brugia malayi hypothetical protein 0.0146 0.0453 0.0453
Plasmodium vivax ataxin-2 like protein, putative 0.0078 0.0181 0.5675
Loa Loa (eye worm) RNA binding protein 0.1427 0.5553 0.5553
Loa Loa (eye worm) hypothetical protein 0.0049 0.0064 0.0064
Brugia malayi isocitrate dehydrogenase 0.0113 0.0319 0.0319
Schistosoma mansoni glutamine-dependent NAD(+) synthetase 0.0082 0.0195 0.0351
Loa Loa (eye worm) hypothetical protein 0.0959 0.3689 0.3689
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.0213 1
Echinococcus granulosus Smad4 0.0173 0.056 0.1009
Mycobacterium leprae PROBABLE GLUTAMINE-DEPENDENT NAD(+) SYNTHETASE NADE (NAD(+) SYNTHASE [GLUTAMINE-HYDROLYSING]) 0.0082 0.0195 0.8784
Loa Loa (eye worm) MH1 domain-containing protein 0.0173 0.056 0.056
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.0095 0.0171
Brugia malayi Latrophilin receptor protein 2 0.0444 0.1638 0.1638
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0544 0.2037 1
Schistosoma mansoni topbp1 0.0049 0.0064 0.0116
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0113 0.0319 0.0575
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0113 0.0319 0.0575
Brugia malayi Calcitonin receptor-like protein seb-1 0.1403 0.5457 0.5457
Plasmodium falciparum replication factor C subunit 1, putative 0.0049 0.0064 0.2012
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.1427 0.5553 0.5553
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.0213 1
Echinococcus granulosus replication factor c subunit 1 0.0049 0.0064 0.0116
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.0181 0.5675
Brugia malayi MH1 domain containing protein 0.0173 0.056 0.056
Echinococcus granulosus mothers against decapentaplegic 2 0.0077 0.0179 0.0322
Schistosoma mansoni smad1 5 8 and 0.0173 0.056 0.1009
Schistosoma mansoni Smad4 0.0077 0.0179 0.0322
Echinococcus multilocularis mothers against decapentaplegic 2 0.0077 0.0179 0.0322
Schistosoma mansoni Smad4 0.0173 0.056 0.1009
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0113 0.0319 0.5154
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0049 0.0064 0.2012
Trypanosoma brucei hypothetical protein, conserved 0.0173 0.0559 1
Loa Loa (eye worm) MH2 domain-containing protein 0.2544 1 1
Loa Loa (eye worm) TAR-binding protein 0.1427 0.5553 0.5553
Brugia malayi latrophilin 2 splice variant baaae 0.0959 0.3689 0.3689
Trypanosoma cruzi hypothetical protein, conserved 0.0173 0.0559 1
Brugia malayi MH2 domain containing protein 0.0173 0.056 0.056
Schistosoma mansoni chromosome transmission fidelity factor 0.0049 0.0064 0.0116
Echinococcus multilocularis Smad4 0.0173 0.056 0.1009
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.0095 0.0171
Toxoplasma gondii isocitrate dehydrogenase 0.0113 0.0319 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0213 0.0213
Brugia malayi MH1 domain containing protein 0.0096 0.0252 0.0252
Schistosoma mansoni hypothetical protein 0.0444 0.1638 0.295
Loa Loa (eye worm) MH2 domain-containing protein 0.0077 0.0179 0.0179
Onchocerca volvulus 0.0192 0.0637 0.2902
Treponema pallidum NAD synthetase 0.0082 0.0195 0.8784
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0113 0.0319 0.5711
Leishmania major hypothetical protein, conserved 0.0173 0.0559 1
Brugia malayi hypothetical protein 0.0049 0.0064 0.0064
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0113 0.0319 1
Echinococcus granulosus nibrin 0.0049 0.0064 0.0116
Trichomonas vaginalis nh(3)-dependent NAD(+) synthetase, putative 0.0082 0.0195 0.2282
Schistosoma mansoni Smad4 0.0077 0.0179 0.0322
Brugia malayi MH2 domain containing protein 0.0077 0.0179 0.0179
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.0213 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0113 0.0319 1
Brugia malayi hypothetical protein 0.0049 0.0064 0.0064
Trypanosoma cruzi NAD+ synthase, putative 0.0082 0.0195 0.2642
Brugia malayi Probable ClpP-like protease 0.0086 0.0213 0.0213
Schistosoma mansoni smad 0.0077 0.0179 0.0322
Schistosoma mansoni hypothetical protein 0.0035 0.001 0.0017
Echinococcus granulosus TGF beta signal transducer SmadC 0.0173 0.056 0.1009
Echinococcus granulosus tar DNA binding protein 0.1427 0.5553 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0252 0.0252
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0444 0.1638 0.295
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0056 0.0095 0.2061
Trypanosoma cruzi NAD+ synthase, putative 0.0082 0.0195 0.2642
Brugia malayi hypothetical protein 0.005 0.0071 0.0071
Schistosoma mansoni tar DNA-binding protein 0.1427 0.5553 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0173 0.056 0.056
Echinococcus multilocularis tar DNA binding protein 0.1427 0.5553 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0113 0.0319 0.5154
Brugia malayi MH1 domain containing protein 0.0096 0.0252 0.0252
Loa Loa (eye worm) Smad1 0.0173 0.056 0.056
Schistosoma mansoni smad1 5 8 and 0.0173 0.056 0.1009
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0113 0.0319 0.5711
Toxoplasma gondii isocitrate dehydrogenase 0.0113 0.0319 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.0213 1
Brugia malayi MH2 domain containing protein 0.0173 0.056 0.056
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0173 0.056 0.1009
Brugia malayi Pax transcription activation domain interacting protein 0.0049 0.0064 0.0064
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0049 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0049 0.0064 0.0064
Brugia malayi Pre-SET motif family protein 0.0169 0.0544 0.0544
Brugia malayi hypothetical protein 0.0078 0.0181 0.0181
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0049 0.0064 0.3015
Schistosoma mansoni tar DNA-binding protein 0.1427 0.5553 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0169 0.0544 0.0544
Schistosoma mansoni smad 0.0173 0.056 0.1009
Loa Loa (eye worm) nuclear factor I 0.0096 0.0252 0.0252
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.0213 1
Echinococcus multilocularis replication factor c subunit 1 0.0049 0.0064 0.0116
Schistosoma mansoni glutamine-dependent NAD(+) synthetase 0.0049 0.0065 0.0117
Brugia malayi DKFZp564C0469 protein 0.0049 0.0064 0.0064
Brugia malayi topoisomerase 0.0049 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.1403 0.5457 0.5457
Trichomonas vaginalis set domain proteins, putative 0.0192 0.0637 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0444 0.1638 0.295
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.0181 0.2363
Loa Loa (eye worm) hypothetical protein 0.0077 0.0179 0.0179
Trypanosoma brucei NAD+ synthase, putative 0.0082 0.0195 0.3488
Loa Loa (eye worm) hypothetical protein 0.0078 0.0181 0.0181
Trypanosoma cruzi hypothetical protein, conserved 0.0173 0.0559 1
Entamoeba histolytica NAD synthetase, putative 0.0082 0.0195 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0113 0.0319 0.0319
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0173 0.056 0.1009
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0113 0.0319 0.5711
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0113 0.0319 0.0575
Toxoplasma gondii ATPase, AAA family protein 0.0049 0.0064 0.2012
Giardia lamblia NH3-dependent NAD+ synthetase 0.0082 0.0195 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0444 0.1638 0.295
Echinococcus granulosus mothers against decapentaplegic 5 0.0173 0.056 0.1009
Brugia malayi TAR-binding protein 0.1427 0.5553 0.5553
Brugia malayi RNA binding protein 0.1427 0.5553 0.5553
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1403 0.5457 0.5457
Schistosoma mansoni hypothetical protein 0.0444 0.1638 0.295
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.0213 1
Echinococcus multilocularis GPCR, family 2 0.0444 0.1638 0.295
Schistosoma mansoni DNA ligase IV 0.0049 0.0064 0.0116
Echinococcus multilocularis mothers against decapentaplegic 6 0.0077 0.0179 0.0322
Plasmodium vivax replication factor C subunit 1, putative 0.0049 0.0064 0.2012
Brugia malayi Isocitrate dehydrogenase 0.0113 0.0319 0.0319
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.0213 0.0383
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.0213 0.6673
Brugia malayi mothers against decapentaplegic homolog 3 0.0077 0.0179 0.0179
Schistosoma mansoni tar DNA-binding protein 0.1427 0.5553 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0113 0.0319 0.0575
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0113 0.0319 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0173 0.056 0.1009
Echinococcus granulosus smad 0.0173 0.056 0.1009
Echinococcus granulosus mothers against decapentaplegic 6 0.0077 0.0179 0.0322
Schistosoma mansoni tar DNA-binding protein 0.1427 0.5553 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0113 0.0319 0.0575
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.0213 1
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0049 0.0064 0.1149
Schistosoma mansoni tar DNA-binding protein 0.1427 0.5553 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0444 0.1638 0.1638
Brugia malayi N-terminal motif family protein 0.0544 0.2037 0.2037
Loa Loa (eye worm) hypothetical protein 0.0049 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0544 0.2037 0.2037
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1403 0.5457 0.5457
Loa Loa (eye worm) hypothetical protein 0.0444 0.1638 0.1638
Plasmodium vivax glutamine-dependent NAD(+) synthetase, putative 0.0082 0.0195 0.6107
Toxoplasma gondii glutamine-dependent NAD(+) synthetase protein, putative 0.0082 0.0195 0.6107
Loa Loa (eye worm) transcription factor SMAD2 0.2544 1 1
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0077 0.0179 0.0581
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.0213 0.0383
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.0213 0.0383
Schistosoma mansoni smad1 5 8 and 0.0173 0.056 0.1009
Leishmania major NAD synthase, putative 0.0082 0.0195 0.3488
Trypanosoma brucei PAB1-binding protein , putative 0.0078 0.0181 0.3241
Schistosoma mansoni hypothetical protein 0.0959 0.3689 0.6644
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.0213 0.6673
Mycobacterium tuberculosis Glutamine-dependent NAD(+) synthetase NadE (NAD(+) synthase [glutamine-hydrolysing]) 0.0082 0.0195 0.4459
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0444 0.1638 0.295
Echinococcus multilocularis nibrin 0.0049 0.0064 0.0116
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.0181 0.2363
Schistosoma mansoni hypothetical protein 0.0444 0.1638 0.295
Loa Loa (eye worm) hypothetical protein 0.0049 0.0064 0.0064
Brugia malayi MH1 domain containing protein 0.0173 0.056 0.056
Loa Loa (eye worm) hypothetical protein 0.0146 0.0453 0.0453
Brugia malayi Smad1 0.0173 0.056 0.056
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.0181 0.5675
Leishmania major hypothetical protein, conserved 0.0078 0.0181 0.3241
Toxoplasma gondii LsmAD domain-containing protein 0.0078 0.0181 0.5675
Loa Loa (eye worm) MH1 domain-containing protein 0.0077 0.0179 0.0179
Mycobacterium ulcerans NAD synthetase 0.0082 0.0195 0.9151
Loa Loa (eye worm) hypothetical protein 0.0049 0.0064 0.0064
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.0213 0.6673
Loa Loa (eye worm) hypothetical protein 0.0049 0.0064 0.0064
Schistosoma mansoni hypothetical protein 0.0444 0.1638 0.295
Plasmodium falciparum glutamine-dependent NAD(+) synthetase, putative 0.0082 0.0195 0.6107
Schistosoma mansoni topbp1 0.0049 0.0064 0.0116
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.0213 0.6673
Loa Loa (eye worm) latrophilin receptor protein 2 0.0444 0.1638 0.1638
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0035 0.001 0.0017
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0113 0.0319 0.0575
Onchocerca volvulus 0.0146 0.0453 0.1969

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.6 nM Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes ChEMBL. No reference
IC50 (binding) = 5.6 nM Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes ChEMBL. No reference
IC50 (binding) = 15 nM Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor in porcine aortic smooth muscle membranes. ChEMBL. No reference
IC50 (binding) = 15 nM Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor in porcine aortic smooth muscle membranes. 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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