Detailed information for compound 607106

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.644 | Formula: C28H33N3O5S
  • H donors: 2 H acceptors: 4 LogP: 3.13 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1C(=O)NC1CCN(C1)CC(CN(S(=O)(=O)c1ccccc1)Cc1ccccc1)O
  • InChi: 1S/C28H33N3O5S/c1-36-27-15-9-8-14-26(27)28(33)29-23-16-17-30(19-23)20-24(32)21-31(18-22-10-4-2-5-11-22)37(34,35)25-12-6-3-7-13-25/h2-15,23-24,32H,16-21H2,1H3,(H,29,33)
  • InChiKey: INTVKZYCKYKZJV-UHFFFAOYSA-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
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0154 0.367 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0269 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0269 0.0551
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0154 0.367 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0269 0.3864
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0269 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0101 0.2049 0.2049
Schistosoma mansoni tar DNA-binding protein 0.0194 0.4889 0.4889
Loa Loa (eye worm) hypothetical protein 0.0043 0.0269 0.0269
Loa Loa (eye worm) hypothetical protein 0.0043 0.0269 0.0269
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0606 0.0606
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0269 0.0269
Brugia malayi RNA recognition motif domain containing protein 0.0194 0.4889 1
Echinococcus granulosus tumor protein p63 0.034 0.935 0.935
Trypanosoma cruzi PAB1-binding protein , putative 0.0057 0.0697 1
Echinococcus multilocularis tar DNA binding protein 0.0194 0.4889 0.4889
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0269 0.0269
Brugia malayi beta-lactamase 0.0043 0.0269 0.0551
Trypanosoma brucei PAB1-binding protein , putative 0.0057 0.0697 1
Loa Loa (eye worm) TAR-binding protein 0.0194 0.4889 0.4889
Onchocerca volvulus 0.005 0.0486 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0606 0.124
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0486 0.0486
Plasmodium vivax ataxin-2 like protein, putative 0.0057 0.0697 0.19
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0101 0.2049 0.2535
Schistosoma mansoni tar DNA-binding protein 0.0194 0.4889 0.4889
Brugia malayi beta-lactamase family protein 0.0043 0.0269 0.0551
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0154 0.367 1
Toxoplasma gondii hypothetical protein 0.0053 0.0587 0.1599
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0606 0.0606
Trypanosoma cruzi PAB1-binding protein , putative 0.0057 0.0697 1
Echinococcus granulosus tar DNA binding protein 0.0194 0.4889 0.4889
Brugia malayi Probable ClpP-like protease 0.0154 0.367 0.7507
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0606 0.0606
Loa Loa (eye worm) beta-lactamase 0.0043 0.0269 0.0269
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0154 0.367 0.367
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0269 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0486 0.0486
Loa Loa (eye worm) hypothetical protein 0.0043 0.0269 0.0269
Echinococcus multilocularis tumor protein p63 0.034 0.935 0.935
Brugia malayi RNA, U transporter 1 0.0096 0.1906 0.3898
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0269 0.0269
Leishmania major hypothetical protein, conserved 0.0057 0.0697 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0154 0.367 1
Schistosoma mansoni tar DNA-binding protein 0.0194 0.4889 0.4889
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0269 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0154 0.367 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0606 0.0606
Brugia malayi hypothetical protein 0.0057 0.0697 0.1426
Loa Loa (eye worm) hypothetical protein 0.0043 0.0269 0.0269
Schistosoma mansoni hypothetical protein 0.0361 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0606 0.0606
Echinococcus multilocularis snurportin 1 0.0361 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0273 0.7291 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0154 0.367 0.367
Brugia malayi hypothetical protein 0.0037 0.0084 0.0171
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0101 0.2049 0.5235
Loa Loa (eye worm) hypothetical protein 0.0057 0.0697 0.0697
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0606 0.0606
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0053 0.0587 0.1599
Loa Loa (eye worm) hypothetical protein 0.0043 0.0269 0.0269
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0269 0.0734
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0101 0.2049 0.2535
Toxoplasma gondii LsmAD domain-containing protein 0.0057 0.0697 0.19
Schistosoma mansoni tar DNA-binding protein 0.0194 0.4889 0.4889
Loa Loa (eye worm) RNA binding protein 0.0194 0.4889 0.4889
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0269 0.0269
Loa Loa (eye worm) hypothetical protein 0.0154 0.367 0.367
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0154 0.367 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0154 0.367 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0194 0.4889 0.4889
Plasmodium falciparum ataxin-2 like protein, putative 0.0057 0.0697 0.19
Schistosoma mansoni tar DNA-binding protein 0.0194 0.4889 0.4889
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0606 0.0606
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0269 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0269 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0606 0.0606
Brugia malayi RNA binding protein 0.0194 0.4889 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0053 0.0587 0.1599
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0154 0.367 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0154 0.367 0.367
Loa Loa (eye worm) hypothetical protein 0.0043 0.0269 0.0269
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0154 0.367 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0057 0.0697 0.19
Brugia malayi TAR-binding protein 0.0194 0.4889 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0101 0.2049 0.2049
Toxoplasma gondii ABC1 family protein 0.0043 0.0269 0.0734
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0053 0.0587 0.0934
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0361 1 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0269 0.0269
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0154 0.367 1
Brugia malayi beta-lactamase family protein 0.0043 0.0269 0.0551
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0154 0.367 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 10 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 10 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.1147 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.1147 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.2151 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.2151 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.01942 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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