Detailed information for compound 848829

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 650.23 | Formula: C34H40ClN5O4S
  • H donors: 1 H acceptors: 2 LogP: 5.77 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCOc1ccc(cc1)NC(=O)CC1N(CCCN2CCN(CC2)c2cccc(c2)Cl)C(=S)N(C1=O)c1ccc(cc1)OC
  • InChi: 1S/C34H40ClN5O4S/c1-3-22-44-30-12-8-26(9-13-30)36-32(41)24-31-33(42)40(27-10-14-29(43-2)15-11-27)34(45)39(31)17-5-16-37-18-20-38(21-19-37)28-7-4-6-25(35)23-28/h4,6-15,23,31H,3,5,16-22,24H2,1-2H3,(H,36,41)
  • InChiKey: AQLXOFSQHSSAAU-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
Loa Loa (eye worm) hypothetical protein 0.0044 0.0601 0.0601
Schistosoma mansoni furin-1 (S08 family) 0.0211 0.4155 0.4155
Echinococcus multilocularis membrane bound transcription factor site 1 0.0021 0.0097 0.0119
Echinococcus granulosus epidermal growth factor receptor 0.0114 0.209 0.209
Brugia malayi Protein kinase domain containing protein 0.0033 0.0364 0.0364
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0021 0.0097 0.5
Echinococcus multilocularis Glutaredoxin protein 5 0.002 0.0092 0.0113
Schistosoma mansoni hypothetical protein 0.0094 0.1656 0.1656
Schistosoma mansoni site-1 peptidase (S08 family) 0.0021 0.0097 0.0097
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0021 0.0097 1
Trichomonas vaginalis AGC family protein kinase 0.0033 0.0364 0.0456
Schistosoma mansoni hypothetical protein 0.0066 0.106 0.106
Entamoeba histolytica PH domain containing protein kinase, putative 0.0023 0.0141 0.164
Onchocerca volvulus 0.0021 0.0097 0.0292
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0021 0.0097 1
Echinococcus granulosus Glutaredoxin protein 5 0.002 0.0092 0.0092
Brugia malayi proprotein convertase 2 0.0304 0.6156 0.6156
Echinococcus granulosus tyrosine protein kinase Btk29A 0.002 0.0081 0.0081
Entamoeba histolytica PH domain containing protein kinase, putative 0.0023 0.0141 0.164
Brugia malayi Trypsin family protein 0.0102 0.1832 0.1832
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0484 1 1
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0021 0.0097 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.002 0.0092 0.0092
Echinococcus granulosus furin 0.0484 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0114 0.2098 0.3423
Schistosoma mansoni hypothetical protein 0.0398 0.8159 0.8159
Echinococcus multilocularis tyrosine protein kinase Fyn 0.002 0.0081 0.0099
Loa Loa (eye worm) proprotein convertase 2 0.0114 0.2098 0.2098
Brugia malayi celfurPC protein 0.039 0.7999 0.7999
Echinococcus granulosus membrane bound transcription factor site 1 0.0021 0.0097 0.0097
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0058 0.0893 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0172 0.3338 0.3338
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0114 0.2098 0.3423
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0021 0.0097 0.0119
Brugia malayi Sex muscle abnormal protein 5 0.0253 0.5061 0.5061
Loa Loa (eye worm) TK/ROR protein kinase 0.0056 0.0846 0.0846
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1656 0.2667
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0021 0.0097 0.0119
Schistosoma mansoni tyrosine kinase 0.002 0.0081 0.0081
Trichomonas vaginalis AGC family protein kinase 0.0033 0.0364 0.0456
Loa Loa (eye worm) hypothetical protein 0.019 0.3713 0.3713
Plasmodium vivax subtilisin-like protease 1 0.0021 0.0097 0.0003
Echinococcus granulosus NCK adaptor protein 0.002 0.0081 0.0081
Echinococcus multilocularis nervana 2 0.002 0.0092 0.0113
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1656 0.2667
Schistosoma mansoni tyrosine kinase 0.002 0.0081 0.0081
Echinococcus multilocularis growth factor receptor bound protein 2 0.0253 0.5061 0.6202
Entamoeba histolytica protein kinase, putative 0.0033 0.0364 1
Entamoeba histolytica protein kinase, putative 0.0033 0.0364 1
Echinococcus granulosus nervana 2 0.002 0.0092 0.0092
Giardia lamblia High cysteine membrane protein Group 2 0.018 0.3499 1
Echinococcus granulosus protein will die slowly 0.0066 0.106 0.106
Onchocerca volvulus 0.0086 0.1487 0.4454
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1656 0.2667
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0172 0.3338 0.4091
Echinococcus multilocularis Furin 1 0.0114 0.2098 0.2572
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0021 0.0097 0.0097
Loa Loa (eye worm) hypothetical protein 0.0021 0.0097 0.0097
Schistosoma mansoni growth factor receptor-bound protein 0.0253 0.5061 0.5061
Giardia lamblia Furin precursor putative serine protease 0.0094 0.1656 0.4583
Brugia malayi SRC-1 0.002 0.0081 0.0081
Plasmodium vivax subtilisin-like serine protease, putative 0.0021 0.0097 0.0003
Schistosoma mansoni tyrosine kinase 0.002 0.0081 0.0081
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.002 0.0081 0.0081
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1656 0.2667
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.002 0.0081 0.0081
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0021 0.0097 0.5
Onchocerca volvulus 0.0056 0.0846 0.2534
Echinococcus granulosus Dipeptidyl peptidase 9 0.0058 0.0893 0.0893
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.002 0.0081 0.0099
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0021 0.0097 0.0097
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0294 0.5942 1
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0021 0.0097 0.5
Trichomonas vaginalis AGC family protein kinase 0.0033 0.0364 0.0456
Schistosoma mansoni nck2/grb4 0.002 0.0081 0.0081
Echinococcus multilocularis tyrosine protein kinase Abl 0.002 0.0081 0.0099
Schistosoma mansoni adapter molecule crk 0.002 0.0081 0.0081
Loa Loa (eye worm) TK/EGFR protein kinase 0.0114 0.209 0.209
Brugia malayi Subtilase family protein 0.0021 0.0097 0.0097
Echinococcus multilocularis tyrosine protein kinase Src64B 0.002 0.0081 0.0099
Echinococcus granulosus serine/threonine protein kinase 0.0023 0.0141 0.0141
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0094 0.1656 0.2667
Echinococcus granulosus tyrosine protein kinase Fyn 0.002 0.0081 0.0081
Echinococcus multilocularis tyrosine protein kinase Fyn 0.002 0.0081 0.0099
Echinococcus granulosus tyrosine protein kinase Src42A 0.002 0.0081 0.0081
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0021 0.0097 0.5
Schistosoma mansoni tyrosine kinase 0.002 0.0081 0.0081
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0114 0.2098 0.2098
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0253 0.5061 0.5061
Trichomonas vaginalis AGC family protein kinase 0.0033 0.0364 0.0456
Schistosoma mansoni site-1 peptidase (S08 family) 0.0021 0.0097 0.0097
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0058 0.0893 1
Loa Loa (eye worm) subtilase 0.0021 0.0097 0.0097
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0102 0.1832 0.1832
Plasmodium vivax subtilisin-like protease 2, putative 0.0021 0.0097 0.0003
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0056 0.0846 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0058 0.0893 0.1095
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0094 0.1656 0.2667
Echinococcus multilocularis 0.039 0.7999 0.9804
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0294 0.5942 0.5942
Leishmania major hypothetical protein, conserved 0.0056 0.0846 0.9401
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.002 0.0081 0.0099
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.002 0.0081 0.0081
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0114 0.2098 0.3423
Brugia malayi Hypothetical subtilase-type proteinase F21H12.6 in chromosome II 0.0021 0.0097 0.0097
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0172 0.3338 0.3338
Loa Loa (eye worm) variant SH3 domain-containing protein 0.002 0.0081 0.0081
Loa Loa (eye worm) WD40 repeat protein 0.0066 0.106 0.106
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0058 0.0893 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0114 0.2098 0.3423
Echinococcus granulosus dnaJ subfamily B 0.0398 0.8159 0.8159
Brugia malayi prolyl oligopeptidase family protein 0.0058 0.0893 0.0893
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.0846 0.9402
Entamoeba histolytica protein kinase, putative 0.0031 0.032 0.836
Echinococcus granulosus tyrosine protein kinase Fyn 0.002 0.0081 0.0081
Toxoplasma gondii AGC kinase 0.0031 0.032 0.2798
Loa Loa (eye worm) hypothetical protein 0.0102 0.1832 0.1832
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0058 0.0893 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0021 0.0097 0.0097
Echinococcus multilocularis nervana 2 0.002 0.0092 0.0113
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.002 0.0081 0.0099
Brugia malayi Variant SH3 domain containing protein 0.002 0.0081 0.0081
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0294 0.5942 0.7283
Schistosoma mansoni serine/threonine-protein kinase 0.0023 0.0141 0.0141
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0114 0.2098 0.3423
Loa Loa (eye worm) hypothetical protein 0.0102 0.1832 0.1832
Brugia malayi neuroendocrine convertase 1 precursor 0.0304 0.6156 0.6156
Trichomonas vaginalis WD repeat domain, putative 0.0066 0.106 0.1647
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1656 0.2667
Brugia malayi Will die slowly protein 0.0066 0.106 0.106
Onchocerca volvulus 0.0066 0.106 0.3176
Echinococcus multilocularis tissue type plasminogen activator 0.0056 0.0846 0.1036
Echinococcus multilocularis protein will die slowly 0.0066 0.106 0.1299
Schistosoma mansoni tyrosine kinase 0.0114 0.209 0.209
Loa Loa (eye worm) AGC/AKT protein kinase 0.0033 0.0364 0.0364
Echinococcus granulosus nervana 2 0.002 0.0092 0.0092
Echinococcus multilocularis tyrosine protein kinase Fgr 0.002 0.0081 0.0099
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0102 0.1832 0.1832
Echinococcus multilocularis rac serine:threonine kinase 0.0023 0.0141 0.0173
Schistosoma mansoni growth factor receptor-bound protein 0.0253 0.5061 0.5061
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0058 0.0893 0.0893
Loa Loa (eye worm) hypothetical protein 0.0484 1 1
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0021 0.0097 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0031 0.032 0.032
Trichomonas vaginalis AGC family protein kinase 0.0033 0.0364 0.0456
Brugia malayi hypothetical protein 0.0044 0.0601 0.0601
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0023 0.0141 0.0549
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0058 0.0893 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0081 0.0081
Echinococcus granulosus serine threonine protein kinase nrc 0.0021 0.0097 0.0097
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1656 0.2667
Plasmodium falciparum subtilisin-like protease 2 0.0021 0.0097 0.0003
Echinococcus granulosus tyrosine protein kinase Fyn 0.002 0.0081 0.0081
Toxoplasma gondii subtilisin SUB12 0.0035 0.0393 0.372
Echinococcus granulosus tyrosine protein kinase Src64B 0.002 0.0081 0.0081
Plasmodium falciparum subtilisin-like protease 1 0.0021 0.0097 0.0003
Trichomonas vaginalis AGC family protein kinase 0.0033 0.0364 0.0456
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.002 0.0092 0.0113
Echinococcus granulosus growth factor receptor bound protein 2 0.0253 0.5061 0.5061
Brugia malayi Tyrosine-protein kinase abl-1 0.002 0.0081 0.0081
Trichomonas vaginalis AGC family protein kinase 0.0033 0.0364 0.0456
Trichomonas vaginalis hypothetical protein 0.0094 0.1656 0.2667
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1656 0.2667
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.002 0.0081 0.0081
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0294 0.5942 1
Mycobacterium leprae Possible secreted protease 0.0021 0.0097 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0114 0.209 0.2561
Onchocerca volvulus 0.0048 0.0678 0.2031
Echinococcus granulosus Furin 1 0.0114 0.2098 0.2098
Onchocerca volvulus 0.0102 0.1832 0.5487
Loa Loa (eye worm) SRC-1 0.002 0.0081 0.0081
Loa Loa (eye worm) endoprotease bli-4 0.0484 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.002 0.0081 0.0099
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0114 0.2098 0.3423
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0021 0.0097 0.0003
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0094 0.1656 0.2667
Echinococcus granulosus neuroendocrine convertase 2 0.0304 0.6156 0.6156
Brugia malayi Kringle domain containing protein 0.0056 0.0846 0.0846
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.0021 0.0097 0.0003
Plasmodium falciparum subtilisin-like protease 3 0.0021 0.0097 0.0003
Brugia malayi prolyl oligopeptidase family protein 0.0172 0.3338 0.3338
Echinococcus multilocularis dnaJ subfamily B 0.0398 0.8159 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0058 0.0893 1
Brugia malayi Variant SH3 domain containing protein 0.002 0.0081 0.0081
Brugia malayi p70 ribosomal S6 kinase beta 0.0031 0.032 0.032
Echinococcus multilocularis tyrosine protein kinase Fyn 0.002 0.0081 0.0099
Echinococcus granulosus tyrosine protein kinase Lyn 0.002 0.0086 0.0086
Toxoplasma gondii kringle domain-containing protein 0.0056 0.0846 0.9401
Trypanosoma cruzi Protein kinase B 0.0023 0.0141 0.0549
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0021 0.0097 0.5
Echinococcus granulosus c src tyrosine kinase 0.002 0.0081 0.0081
Schistosoma mansoni hypothetical protein 0.0056 0.0846 0.0846
Loa Loa (eye worm) hypothetical protein 0.0056 0.0846 0.0846
Echinococcus multilocularis c src tyrosine kinase 0.002 0.0081 0.0099
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0172 0.3338 1
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1656 0.2667
Echinococcus multilocularis NCK adaptor protein 0.002 0.0081 0.0099
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.002 0.0081 0.0099
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0021 0.0097 0.0003
Brugia malayi Membrane-bound transcription factor site-1 protease precursor 0.0021 0.0097 0.0097
Plasmodium falciparum cysteine repeat modular protein 1 0.0056 0.0846 1
Brugia malayi Protein kinase domain containing protein 0.0056 0.0846 0.0846
Trypanosoma brucei rac serine-threonine kinase, putative 0.0033 0.0364 0.3347
Trypanosoma cruzi subtilisin peptidase 0.0021 0.0097 0.0003
Schistosoma mansoni serine/threonine-protein kinase 0.0023 0.0141 0.0141
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1656 0.2667
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1656 0.2667
Echinococcus granulosus tissue type plasminogen activator 0.0056 0.0846 0.0846
Echinococcus multilocularis neuroendocrine convertase 2 0.0304 0.6156 0.7545
Loa Loa (eye worm) prolyl oligopeptidase 0.0172 0.3338 0.3338
Brugia malayi Furin-like cysteine rich region family protein 0.0114 0.209 0.209
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1656 0.2667
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0021 0.0097 0.0097

Activities

No activities found for this compound.

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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