Detailed information for compound 1853597

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 548.658 | Formula: C22H24N6O5S3
  • H donors: 5 H acceptors: 5 LogP: 2.13 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1n[nH]c(=S)s1)C)Cc1ccccc1
  • InChi: 1S/C22H24N6O5S3/c1-13(19(30)25-21-26-27-22(34)35-21)23-20(31)18(12-15-6-4-3-5-7-15)28-36(32,33)17-10-8-16(9-11-17)24-14(2)29/h3-11,13,18,28H,12H2,1-2H3,(H,23,31)(H,24,29)(H,27,34)(H,25,26,30)/t13-,18-/m0/s1
  • InChiKey: CPXWXSPXARFAMY-UGSOOPFHSA-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
Clostridium perfringens (strain 13 / Type A) Microbial collagenase Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 8 (neutrophil collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL 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
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 8 (neutrophil collagenase) 467 aa 467 aa 33.4 %
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0301 0.2085 0.2052
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0344 0.241 0.2377
Brugia malayi acetyltransferase, GNAT family protein 0.0151 0.0952 0.424
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0215 0.0609
Brugia malayi Matrixin family protein 0.0095 0.0531 0.2279
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0115 0.0686 0.6372
Loa Loa (eye worm) hypothetical protein 0.0095 0.0531 0.1726
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0 0.5
Loa Loa (eye worm) MBCTL1 0.0056 0.0243 0.0709
Onchocerca volvulus 0.0244 0.1658 0.5693
Brugia malayi Matrixin family protein 0.0095 0.0531 0.2279
Echinococcus granulosus lysine specific demethylase 5A 0.0061 0.0275 0.0234
Loa Loa (eye worm) hypothetical protein 0.0095 0.0531 0.1726
Loa Loa (eye worm) matrix metalloproteinase 0.0095 0.0531 0.1726
Schistosoma mansoni microtubule-associated protein tau 0.1353 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.2088 0.9547
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0215 0.0173
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0151 0.0952 0.0913
Schistosoma mansoni hypothetical protein 0.0371 0.2611 0.258
Onchocerca volvulus Phospholipase A2 homolog 0.0085 0.0462 0.1457
Onchocerca volvulus Matrilysin homolog 0.0095 0.0531 0.1703
Onchocerca volvulus Matrix metalloproteinase homolog 0.021 0.1399 0.4778
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0293 0.0252
Echinococcus granulosus histone acetyltransferase MYST2 0.0056 0.0243 0.0202
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0151 0.0952 0.0913
Schistosoma mansoni myelin transcription factor 1 myt1 0.0056 0.0243 0.0201
Schistosoma mansoni hypothetical protein 0.0318 0.2208 0.2175
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.0124 0.0594
Echinococcus multilocularis Polycystic kidney disease protein 0.0041 0.0125 0.0083
Brugia malayi RNA, U transporter 1 0.0085 0.0455 0.1925
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.0152 0.0694
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.005 0.0008
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.0264 0.1033
Brugia malayi glutaminase DH11.1 0.0315 0.2187 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.005 0.0008
Plasmodium vivax SET domain protein, putative 0.0031 0.005 0.0722
Onchocerca volvulus 0.0041 0.0125 0.0264
Loa Loa (eye worm) hypothetical protein 0.0056 0.0243 0.0709
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0147 0.0927 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0146 0.092 0.0882
Brugia malayi mbt repeat family protein 0.005 0.0191 0.0695
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0318 0.2208 0.7651
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0275 0.0822
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0195 0.1288 0.1251
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0056 0.0243 0.0936
Loa Loa (eye worm) mbt repeat family protein 0.005 0.0191 0.0526
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0215 0.0804
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0061 0.0275 0.0234
Echinococcus multilocularis histone acetyltransferase MYST2 0.0056 0.0243 0.0201
Loa Loa (eye worm) hypothetical protein 0.0139 0.0863 0.2897
Schistosoma mansoni hypothetical protein 0.0041 0.0125 0.0083
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0095 0.0531 0.0491
Loa Loa (eye worm) doublecortin family protein 0.0041 0.0125 0.0291
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0042 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0061 0.0275 0.0234
Echinococcus multilocularis lipoxygenase domain containing protein 0.0041 0.0125 0.0083
Echinococcus granulosus lipoxygenase domain containing protein 0.0041 0.0125 0.0083
Echinococcus granulosus Polycystic kidney disease protein 0.0041 0.0125 0.0083
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0293 0.0152
Giardia lamblia Fructose-bisphosphate aldolase 0.0302 0.2088 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0056 0.0243 0.0202
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.005 0.0008
Brugia malayi Matrixin family protein 0.0095 0.0531 0.2279
Loa Loa (eye worm) hypothetical protein 0.0406 0.2873 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0293 0.0441
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0179 0.1163 0.1125
Trichomonas vaginalis set domain proteins, putative 0.0244 0.1658 0.7581
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.2088 0.9547
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0754 0.5487 0.5467
Echinococcus multilocularis snurportin 1 0.0318 0.2208 0.2175
Brugia malayi Muscleblind-like protein 0.0139 0.0863 0.3825
Echinococcus granulosus polycomb protein SCMH1 0.005 0.0191 0.015
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0293 0.0152
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0264 0.0223
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.0152 0.4359
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0293 0.0152
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0215 0.0174
Echinococcus granulosus RUN 0.0041 0.0125 0.0083
Echinococcus granulosus muscleblind protein 0.0139 0.0863 0.0824
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0061 0.0275 0.0234
Schistosoma mansoni hypothetical protein 0.0134 0.0829 0.079
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0147 0.0927 0.3449
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.005 0.0191 0.05
Onchocerca volvulus Matrilysin homolog 0.021 0.1399 0.4778
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.2088 0.9547
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0344 0.241 0.2378
Brugia malayi Doublecortin family protein 0.0041 0.0125 0.0384
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0215 0.0173
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0293 0.0252
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0293 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0302 0.2088 1
Brugia malayi hypothetical protein 0.0041 0.0125 0.0384
Schistosoma mansoni rab6-interacting 0.0041 0.0125 0.0083
Loa Loa (eye worm) hypothetical protein 0.0041 0.0125 0.0291
Onchocerca volvulus 0.0134 0.0829 0.2758
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0215 0.0173
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.005 0.0008
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0365 0.2565 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0215 0.0174
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0191 0.015
Onchocerca volvulus 0.0095 0.0531 0.1703
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0215 0.0173
Onchocerca volvulus 0.0041 0.0125 0.0264
Echinococcus multilocularis microtubule associated protein 2 0.1353 1 1
Schistosoma mansoni lipoxygenase 0.0179 0.1163 0.1125
Onchocerca volvulus Phospholipase A2 homolog 0.0406 0.2873 1
Schistosoma mansoni hypothetical protein 0.0371 0.2611 0.258
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0179 0.1163 0.1126
Onchocerca volvulus 0.005 0.0191 0.05
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.2088 0.9547
Schistosoma mansoni jumonji domain containing protein 0.0061 0.0275 0.0234
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.0264 0.9001
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.2088 0.9547
Echinococcus multilocularis lipoxygenase domain containing protein 0.0041 0.0125 0.0083
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0056 0.0243 0.0201
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.005 0.0191 0.015
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.0152 0.0694
Echinococcus multilocularis muscleblind protein 1 0.0139 0.0863 0.0824
Loa Loa (eye worm) glutaminase 0.0315 0.2187 0.7574
Brugia malayi jmjC domain containing protein 0.0061 0.0275 0.1085
Loa Loa (eye worm) hypothetical protein 0.0139 0.0863 0.2897
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0215 0.0173
Schistosoma mansoni rab6-interacting 0.0041 0.0125 0.0083
Echinococcus multilocularis SAM and MBT domain containing protein 0.005 0.0191 0.015
Schistosoma mansoni jumonji/arid domain-containing protein 0.0061 0.0275 0.0234
Treponema pallidum fructose-bisphosphate aldolase 0.0302 0.2088 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0061 0.0275 0.0234
Trichomonas vaginalis glutaminase, putative 0.0315 0.2187 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.0264 0.0222
Mycobacterium ulcerans hydrolase 0.0115 0.0686 0.2198
Loa Loa (eye worm) hypothetical protein 0.0085 0.0462 0.1481
Echinococcus multilocularis geminin 0.0371 0.2611 0.258
Brugia malayi hypothetical protein 0.0041 0.0125 0.0384
Loa Loa (eye worm) matrixin family protein 0.021 0.1399 0.4792
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.005 0.0008
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.2088 0.9547
Loa Loa (eye worm) matrixin family protein 0.0229 0.1542 0.5296
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0191 0.015
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.005 0.0009
Brugia malayi Matrixin family protein 0.0095 0.0531 0.2279
Schistosoma mansoni loxhd1 0.0041 0.0125 0.0083
Echinococcus granulosus snurportin 1 0.0318 0.2208 0.2176
Echinococcus multilocularis RUN 0.0041 0.0125 0.0083
Brugia malayi Pre-SET motif family protein 0.0031 0.005 0.0037
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0264 0.0222
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.01 0.0571 0.0531
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.2088 0.9547
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.2088 0.9547
Loa Loa (eye worm) hypothetical protein 0.005 0.0191 0.0526
Brugia malayi Pre-SET motif family protein 0.0215 0.1434 0.6492
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0115 0.0686 0.3004
Schistosoma mansoni lipoxygenase 0.0105 0.0612 0.0572
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0042 0.5
Echinococcus multilocularis muscleblind protein 0.0139 0.0863 0.0824
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.0124 0.9912
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.0152 0.4359
Schistosoma mansoni glutaminase 0.0315 0.2187 0.2153
Echinococcus granulosus SAM and MBT domain containing protein 0.005 0.0191 0.015
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0293 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0041 0.0125 0.0083
Brugia malayi Hemopexin family protein 0.0134 0.0829 0.3668
Echinococcus granulosus geminin 0.0371 0.2611 0.258
Loa Loa (eye worm) glutaminase 2 0.0315 0.2187 0.7574
Brugia malayi Phospholipase A2 family protein 0.0085 0.0462 0.1955
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0147 0.0927 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0293 0.0252
Plasmodium vivax multidomain scavenger receptor, putative 0.0041 0.0125 0.7527
Loa Loa (eye worm) acetyltransferase 0.0151 0.0952 0.3211
Brugia malayi mbt repeat family protein 0.005 0.0191 0.0695
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0302 0.2088 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0195 0.1288 0.1251
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0293 0.0252
Loa Loa (eye worm) hypothetical protein 0.0031 0.005 0.0028
Loa Loa (eye worm) hypothetical protein 0.0041 0.0125 0.0291
Loa Loa (eye worm) hypothetical protein 0.0095 0.0531 0.1726
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.005 0.0315
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.0152 0.011
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0215 0.1434 0.4917
Echinococcus granulosus importin subunit beta 1 0.003 0.0042 0.0001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.005 0.0008
Loa Loa (eye worm) hypothetical protein 0.0115 0.0686 0.2275
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.0234 0.0677
Plasmodium falciparum LCCL domain-containing protein 0.0041 0.0125 1
Echinococcus multilocularis polycomb protein SCMH1 0.005 0.0191 0.015
Schistosoma mansoni polycystin 1-related 0.0073 0.0366 0.0325
Brugia malayi jmjC domain containing protein 0.0061 0.0275 0.1085
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.0152 1
Mycobacterium ulcerans glutaminase 0.0315 0.2187 1
Brugia malayi Matrixin family protein 0.0229 0.1542 0.6992

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8 uM Inhibition of human matrix metalloproteinase-2 ChEMBL. 12217351
Ki (binding) = 9 uM Inhibition of human matrix metalloproteinase-8 ChEMBL. 12217351
Ki (binding) = 10 uM Inhibition of human matrix metalloproteinase-9 ChEMBL. 12217351
Ki (binding) = 14 uM Inhibition of human matrix metalloproteinase-1 ChEMBL. 12217351
Ki (binding) = 16 uM Inhibition of Clostridium histolyticum collagenase. 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.

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