Detailed information for compound 1854883

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 584.733 | Formula: C26H28N6O4S3
  • H donors: 4 H acceptors: 4 LogP: 4.32 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc1ccccc1)N[C@H](C(=O)Nc1n[nH]c(=S)s1)C
  • InChi: 1S/C26H28N6O4S3/c1-16(23(33)28-25-29-30-26(37)38-25)27-24(34)20(15-17-9-5-4-6-10-17)31-39(35,36)22-14-8-11-18-19(22)12-7-13-21(18)32(2)3/h4-14,16,20,31H,15H2,1-3H3,(H,27,34)(H,30,37)(H,28,29,33)/t16-,20-/m0/s1
  • InChiKey: QJVFJOYLFWWFDX-JXFKEZNVSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trypanosoma brucei calpain-like protein, putative 0.009 0.1033 0.3679
Echinococcus multilocularis neuropeptide receptor A26 0.0483 0.8771 0.8771
Echinococcus multilocularis chromobox protein 1 0.0072 0.0689 0.0689
Trypanosoma brucei kinesin, putative 0.0063 0.0501 0.1784
Entamoeba histolytica hypothetical protein 0.0072 0.0688 0.2596
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0545 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.03 0.03
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0164 0.25 0.8907
Trypanosoma brucei protein kinase, putative 0.0053 0.0306 0.109
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0545 1 1
Echinococcus multilocularis calpain 0.009 0.1033 0.1033
Echinococcus granulosus programmed cell death protein 0.004 0.0052 0.0052
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0199 0.0199
Leishmania major peptidylprolyl isomerase-like protein 0.0164 0.25 0.8907
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0256 0.4296 0.4296
Schistosoma mansoni calpain-7 (C02 family) 0.009 0.1033 0.1033
Schistosoma mansoni immunophilin 0.0142 0.2054 0.2054
Echinococcus multilocularis mitogen activated protein kinase 3 0.0053 0.0306 0.0306
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0053 0.0306 0.109
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0142 0.2054 0.2054
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.009 0.1033 0.1033
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0164 0.25 0.25
Trypanosoma cruzi kinesin, putative 0.0063 0.0501 0.0501
Schistosoma mansoni calpain-7 (C02 family) 0.009 0.1033 0.1033
Giardia lamblia Cathepsin B precursor 0.018 0.2806 1
Trichomonas vaginalis chromobox protein, putative 0.0072 0.0689 0.2455
Brugia malayi calpain family protein 1 0.0238 0.3954 0.3954
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0062 0.0222
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0306 0.109
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0164 0.25 1
Brugia malayi calpain 7 0.009 0.1033 0.1033
Echinococcus granulosus chromobox protein 1 0.0072 0.0689 0.0689
Loa Loa (eye worm) calpain family protein 1 0.0175 0.2716 0.2716
Echinococcus multilocularis fk506 binding protein 0.0164 0.25 0.25
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.0306 0.0306
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0238 0.3954 0.3954
Giardia lamblia Cathepsin B precursor 0.018 0.2806 1
Schistosoma mansoni immunophilin 0.0164 0.25 0.25
Trypanosoma brucei caltractin, putative 0.004 0.0052 0.0186
Entamoeba histolytica hypothetical protein 0.0072 0.0688 0.2596
Echinococcus multilocularis neuropeptide s receptor 0.0483 0.8771 0.8771
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0053 0.0306 0.109
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0164 0.25 0.25
Echinococcus multilocularis calpain 7 (C02 family) 0.009 0.1033 0.1033
Echinococcus multilocularis calpain family protein 1, d 0.0175 0.2716 0.2716
Echinococcus multilocularis hypothetical protein 0.009 0.1033 0.1033
Leishmania major fk506-binding protein 1-like protein 0.0164 0.25 0.8907
Echinococcus granulosus cathepsin b 0.0545 1 1
Echinococcus multilocularis cathepsin b 0.0545 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0062 0.0286
Schistosoma mansoni Mername-AA248 (C02 family) 0.009 0.1033 0.1033
Plasmodium vivax calpain, putative 0.009 0.1033 0.4131
Echinococcus granulosus calpain 0.009 0.1033 0.1033
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0164 0.25 0.8773
Entamoeba histolytica calpain large subunit domain III containing protein 0.0063 0.0501 0.1832
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0199 0.0199
Loa Loa (eye worm) heterochromatin protein 1 0.0072 0.0689 0.0689
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.009 0.1033 0.3679
Brugia malayi chromobox protein homolog 3 0.0041 0.0062 0.0062
Trypanosoma brucei antigen, putative 0.009 0.1033 0.3679
Loa Loa (eye worm) FKBP5 protein 0.0164 0.25 0.25
Loa Loa (eye worm) hypothetical protein 0.0041 0.0062 0.0062
Trypanosoma brucei calpain-like protein, putative 0.009 0.1033 0.3679
Schistosoma mansoni chromobox protein 0.0072 0.0689 0.0689
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0256 0.4296 0.4296
Brugia malayi hypothetical protein 0.0072 0.0688 0.0688
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0164 0.25 0.25
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.009 0.1033 0.1033
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0199 0.0199
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.009 0.1033 0.3679
Trypanosoma cruzi centrin, putative 0.004 0.0052 0.0052
Brugia malayi calpain 5 0.0063 0.0501 0.0501
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.0688 0.0688
Trypanosoma brucei calpain-like protein, putative 0.009 0.1033 0.3679
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0164 0.25 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0053 0.0306 0.0306
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.03 0.03
Onchocerca volvulus 0.0148 0.2184 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0164 0.25 0.25
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.009 0.1033 0.3679
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0199 0.0199
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.009 0.1033 0.1033
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.009 0.1033 0.3679
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0199 0.0199
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0164 0.25 0.25
Schistosoma mansoni calpain (C02 family) 0.009 0.1033 0.1033
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0306 0.109
Echinococcus granulosus calpain 5 0.009 0.1033 0.1033
Trypanosoma brucei cysteine peptidase C (CPC) 0.018 0.2806 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0164 0.25 1
Echinococcus multilocularis calpain 5 0.009 0.1033 0.1033
Brugia malayi MAP kinase sur-1 0.0053 0.0306 0.0306
Toxoplasma gondii cathepsin B 0.018 0.2806 1
Echinococcus granulosus calpain 7 C02 family 0.009 0.1033 0.1033
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0545 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.03 0.03
Echinococcus multilocularis chromobox protein 1 0.0072 0.0689 0.0689
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0164 0.25 0.25
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0306 0.0306
Echinococcus granulosus calpain A 0.009 0.1033 0.1033
Loa Loa (eye worm) cathepsin B 0.018 0.2806 0.2806
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0164 0.25 0.25
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0053 0.0306 0.109
Trichomonas vaginalis fk506-binding protein, putative 0.0164 0.25 0.8907
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.03 0.03
Schistosoma mansoni immunophilin 0.0164 0.25 0.25
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0199 0.0199
Schistosoma mansoni hypothetical protein 0.0072 0.0688 0.0688
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.018 0.2806 0.2806
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.009 0.1033 0.1033
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.0688 0.0688
Loa Loa (eye worm) calpain 0.009 0.1033 0.1033
Giardia lamblia Cathepsin B precursor 0.018 0.2806 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0164 0.25 0.25
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0123 0.0439
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0053 0.0306 0.109
Loa Loa (eye worm) hypothetical protein 0.0545 1 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.3422 0.3422
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.009 0.1033 0.1033
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0199 0.0199
Trichomonas vaginalis chromobox protein, putative 0.0072 0.0689 0.2455
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0053 0.0306 0.0306
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0545 1 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.2184 0.2184
Trypanosoma cruzi centrin, putative 0.004 0.0052 0.0052
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0062 0.0222
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0164 0.25 1
Trichomonas vaginalis calmodulin, putative 0.004 0.0052 0.0186
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0142 0.2054 0.2054
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.009 0.1033 0.1033
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0164 0.25 0.25
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0306 0.109
Trypanosoma cruzi kinesin, putative 0.0063 0.0501 0.0501
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0123 0.0564
Loa Loa (eye worm) hypothetical protein 0.0238 0.3954 0.3954
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.0688 0.0688
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0053 0.0306 0.0306
Trypanosoma brucei calpain-like protein, putative 0.009 0.1033 0.3679
Schistosoma mansoni hypothetical protein 0.0176 0.2721 0.2721
Echinococcus granulosus neuropeptide s receptor 0.0483 0.8771 0.8771
Echinococcus granulosus calpain A 0.0256 0.4296 0.4296
Echinococcus granulosus chromobox protein 1 0.0072 0.0689 0.0689
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.018 0.2806 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0164 0.25 0.8907
Trichomonas vaginalis calcium binding protein, putative 0.004 0.0052 0.0186
Entamoeba histolytica hypothetical protein 0.0072 0.0688 0.2596
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0256 0.4296 0.4296
Mycobacterium leprae Probable lipase LipE 0.0037 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0199 0.0199
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0256 0.4296 0.4296
Echinococcus multilocularis calpain A 0.0256 0.4296 0.4296
Brugia malayi calpain family protein 1 0.0238 0.3954 0.3954
Leishmania major kinesin, putative 0.0063 0.0501 0.1784
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0164 0.25 0.8773
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0123 0.0439
Entamoeba histolytica protein kinase, putative 0.0063 0.051 0.1871
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.009 0.1033 0.1033
Echinococcus multilocularis programmed cell death protein 0.004 0.0052 0.0052
Loa Loa (eye worm) calpain family protein 1 0.0238 0.3954 0.3954
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.009 0.1033 0.1033
Schistosoma mansoni hypothetical protein 0.0176 0.2721 0.2721
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0239 0.397 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0199 0.0199
Echinococcus multilocularis geminin 0.0176 0.2721 0.2721
Loa Loa (eye worm) calpain 5 0.0063 0.0501 0.0501
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0164 0.25 0.25
Echinococcus multilocularis programmed cell death protein 0.004 0.0052 0.0052
Echinococcus granulosus geminin 0.0176 0.2721 0.2721
Loa Loa (eye worm) hypothetical protein 0.0175 0.2716 0.2716
Trypanosoma cruzi calpain cysteine peptidase, putative 0.009 0.1033 0.1033
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0306 0.109
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.009 0.1033 0.3679
Echinococcus granulosus cathepsin b 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.018 0.2806 1
Trichomonas vaginalis immunophilin, putative 0.0164 0.25 0.8907
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.009 0.1033 0.1033
Echinococcus granulosus neuropeptide receptor A26 0.0483 0.8771 0.8771
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0164 0.25 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0164 0.25 0.8907
Entamoeba histolytica hypothetical protein 0.0072 0.0688 0.2596
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0164 0.25 0.8907
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.0306 0.0306
Echinococcus multilocularis mitogen activated protein kinase 0.0053 0.0306 0.0306
Trypanosoma brucei centrin-3 0.004 0.0052 0.0186
Schistosoma mansoni chromobox protein 0.0072 0.0689 0.0689
Brugia malayi Heterochromatin protein 1 0.0072 0.0689 0.0689
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0164 0.25 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0053 0.0306 0.0306
Trypanosoma cruzi centrin-3 0.004 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0142 0.2054 0.2054
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.018 0.2806 0.2806
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0053 0.0306 0.0306
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0545 1 1
Schistosoma mansoni calpain C (C02 family) 0.009 0.1033 0.1033
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0164 0.25 0.25
Mycobacterium leprae conserved hypothetical protein 0.0037 0 0.5
Echinococcus multilocularis cathepsin b 0.0545 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 40 uM Inhibition of human matrix metalloproteinase-2 ChEMBL. 12217351
Ki (binding) = 43 uM Inhibition of Clostridium histolyticum collagenase. ChEMBL. 12217351
Ki (binding) = 48 uM Inhibition of human matrix metalloproteinase-8 ChEMBL. 12217351
Ki (binding) = 50 uM Inhibition of human matrix metalloproteinase-9 ChEMBL. 12217351
Ki (binding) = 87 uM Inhibition of human matrix metalloproteinase-1 ChEMBL. 12217351

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.