Detailed information for compound 155728

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.582 | Formula: C24H29N5O6S
  • H donors: 5 H acceptors: 5 LogP: -0.98 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](NS(=O)(=O)c1ccccc1)CNC(=O)c1cc2c([nH]1)ccc(c2)OCCN1CCNCC1
  • InChi: 1S/C24H29N5O6S/c30-23(26-16-22(24(31)32)28-36(33,34)19-4-2-1-3-5-19)21-15-17-14-18(6-7-20(17)27-21)35-13-12-29-10-8-25-9-11-29/h1-7,14-15,22,25,27-28H,8-13,16H2,(H,26,30)(H,31,32)/t22-/m0/s1
  • InChiKey: VPYNQVBPIPYUTH-QFIPXVFZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.1054 1 1
Brugia malayi Probable ClpP-like protease 0.0082 0.0365 0.0365
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.1054 1 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.0365 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.0365 0.5
Loa Loa (eye worm) Smad1 0.0068 0.0225 0.0225
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.0015 0.0312
Schistosoma mansoni smad1 5 8 and 0.0068 0.0225 0.0225
Giardia lamblia Kinase, PLK 0.0095 0.0489 0.5
Brugia malayi RNA binding protein 0.0453 0.4039 0.4039
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0082 0.0365 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0068 0.0225 0.0225
Echinococcus multilocularis smad 0.0068 0.0225 0.0225
Schistosoma mansoni tar DNA-binding protein 0.0453 0.4039 0.4039
Loa Loa (eye worm) MH1 domain-containing protein 0.0068 0.0225 0.0225
Schistosoma mansoni smad 0.0068 0.0225 0.0225
Schistosoma mansoni smad1 5 8 and 0.0068 0.0225 0.0225
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0082 0.0365 0.5
Leishmania major hypothetical protein, conserved 0.013 0.0842 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0453 0.4039 0.4039
Echinococcus multilocularis mothers against decapentaplegic 5 0.0068 0.0225 0.0225
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0489 1
Brugia malayi MH2 domain containing protein 0.0068 0.0225 0.0225
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.0015 0.0312
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0082 0.0365 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.013 0.0842 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 0.0489 0.0489
Schistosoma mansoni tar DNA-binding protein 0.0453 0.4039 0.4039
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.1054 1 1
Brugia malayi hypothetical protein 0.013 0.0842 0.0842
Loa Loa (eye worm) RNA binding protein 0.0453 0.4039 0.4039
Brugia malayi MH2 domain containing protein 0.0997 0.9441 0.9441
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 0.0489 0.0489
Brugia malayi MH1 domain containing protein 0.0068 0.0225 0.0225
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0489 1
Brugia malayi RNA recognition motif domain containing protein 0.0453 0.4039 0.4039
Brugia malayi hypothetical protein 0.0084 0.0384 0.0384
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0489 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0054 0.0085 0.0085
Loa Loa (eye worm) transcription factor SMAD2 0.0997 0.9441 0.9441
Brugia malayi serine/threonine-protein kinase plk-2 0.0095 0.0489 0.0489
Echinococcus multilocularis Smad4 0.0068 0.0225 0.0225
Schistosoma mansoni tar DNA-binding protein 0.0453 0.4039 0.4039
Loa Loa (eye worm) hypothetical protein 0.0053 0.0072 0.0072
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0082 0.0365 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0058 0.013 0.013
Echinococcus multilocularis tar DNA binding protein 0.0453 0.4039 0.4039
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0068 0.0225 0.0225
Loa Loa (eye worm) TAR-binding protein 0.0453 0.4039 0.4039
Echinococcus granulosus smad 0.0068 0.0225 0.0225
Trypanosoma brucei PAB1-binding protein , putative 0.013 0.0842 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1054 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0489 1
Brugia malayi Smad1 0.0068 0.0225 0.0225
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0072 0.0072
Brugia malayi MH2 domain containing protein 0.0068 0.0225 0.0225
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0072 0.0072
Schistosoma mansoni tar DNA-binding protein 0.0453 0.4039 0.4039
Loa Loa (eye worm) hypothetical protein 0.0082 0.0365 0.0365
Schistosoma mansoni smad1 5 8 and 0.0068 0.0225 0.0225
Plasmodium falciparum ataxin-2 like protein, putative 0.013 0.0842 1
Echinococcus granulosus Smad4 0.0068 0.0225 0.0225
Schistosoma mansoni tar DNA-binding protein 0.0453 0.4039 0.4039
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0058 0.013 0.013
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0082 0.0365 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.013 0.0842 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0997 0.9441 0.9441
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0068 0.0225 0.0225
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 0.0489 0.0489
Schistosoma mansoni peptidase Clp (S14 family) 0.0082 0.0365 0.0365
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.1054 1 1
Echinococcus granulosus peptidase Clp S14 family 0.0054 0.0085 0.0085
Loa Loa (eye worm) hypothetical protein 0.013 0.0842 0.0842
Brugia malayi MH1 domain containing protein 0.0068 0.0225 0.0225
Schistosoma mansoni kinase 0.0048 0.0028 0.0028
Schistosoma mansoni Smad4 0.0068 0.0225 0.0225
Loa Loa (eye worm) MH2 domain-containing protein 0.0068 0.0225 0.0225
Trypanosoma cruzi PAB1-binding protein , putative 0.013 0.0842 1
Brugia malayi TAR-binding protein 0.0453 0.4039 0.4039
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1054 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.1054 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0489 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0082 0.0365 0.0365
Toxoplasma gondii LsmAD domain-containing protein 0.013 0.0842 1
Schistosoma mansoni hypothetical protein 0.0058 0.013 0.013
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0054 0.0085 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0072 0.0072
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0054 0.0085 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0095 0.0489 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0489 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0095 0.0489 1
Echinococcus granulosus tar DNA binding protein 0.0453 0.4039 0.4039
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.0489 0.0489
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0082 0.0365 0.0365
Echinococcus granulosus mothers against decapentaplegic 5 0.0068 0.0225 0.0225
Plasmodium falciparum ataxin-2 like protein, putative 0.013 0.0842 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0489 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1054 1 1

Activities

Activity type Activity value Assay description Source Reference
Binding (binding) = 57 % Protein Binding Assay measures the ability of a compound to bind to human albumin in pH 7.4 buffer. ChEMBL. No reference
Binding (binding) = 57 % Protein Binding Assay measures the ability of a compound to bind to human albumin in pH 7.4 buffer. ChEMBL. No reference
ED50 (binding) = 0.13 nM Evaluated for competitive binding against fibrinogen receptor antagonist [125I]-L-692,884 to purified alpha IIb beta3 integrin activated by coating onto yttrium silicate Scintillation Proximity Assay Fluomicrospheres (SPA-A assay). ChEMBL. No reference
ED50 (binding) = 0.13 nM Evaluated for competitive binding against fibrinogen receptor antagonist [125I]-L-692,884 to purified alpha IIb beta3 integrin activated by coating onto yttrium silicate Scintillation Proximity Assay Fluomicrospheres (SPA-A assay). ChEMBL. No reference
IC50 (functional) = 12 nM Inhibition of ADP-induced platelet aggregation in human gel-filtered platelets ChEMBL. No reference
IC50 (functional) = 12 nM Inhibition of ADP-induced platelet aggregation in human gel-filtered platelets ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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