TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 518.65 | Formula: C27H26N4O3S2
H donors: 3 H acceptors: 3 LogP: 4.37 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CN(CCSc1ccc(s1)/C=c/1\[nH]c(=O)/c(=C/c2ccc(cc2)NC(=O)c2ccccc2)/[nH]c1=O)C
InChi: 1S/C27H26N4O3S2/c1-31(2)14-15-35-24-13-12-21(36-24)17-23-27(34)29-22(26(33)30-23)16-18-8-10-20(11-9-18)28-25(32)19-6-4-3-5-7-19/h3-13,16-17H,14-15H2,1-2H3,(H,28,32)(H,29,34)(H,30,33)/b22-16-,23-17-
InChiKey: GEAIAIPAHMQOLH-IDUDEYGOSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1	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
Brugia malayi	serpin precursor	serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1	402 aa	383 aa	22.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1043	1	1
Echinococcus granulosus	survival motor neuron protein 1	0.0516	0.4758	0.4714
Loa Loa (eye worm)	hypothetical protein	0.0168	0.1299	0.1225
Echinococcus granulosus	neuroligin	0.0176	0.1378	0.1304
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.0402	0.2313
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1036	0.096
Trichomonas vaginalis	spcc417.12 protein, putative	0.0176	0.1378	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0402	0.032
Echinococcus granulosus	small conductance calcium activated potassium	0.0315	0.2761	0.27
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1378	0.1304
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0881	0.0804
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0049	0.0108	0.0024
Schistosoma mansoni	BC026374 protein (S09 family)	0.0176	0.1378	0.1304
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.0402	0.2313
Entamoeba histolytica	hypothetical protein	0.0225	0.1858	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0078	0.0402	0.032
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0176	0.1378	0.2329
Schistosoma mansoni	aryl hydrocarbon receptor	0.0051	0.013	0.0046
Brugia malayi	beta-lactamase	0.0078	0.0402	0.032
Echinococcus multilocularis	Niemann Pick C1 protein	0.0162	0.1236	0.1161
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0499	0.4591	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0402	0.032
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0766	0.0688
Entamoeba histolytica	hypothetical protein	0.0225	0.1858	1
Onchocerca volvulus		0.0176	0.1378	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0049	0.0108	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0516	0.4758	0.4714
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0078	0.0402	0.032
Echinococcus granulosus	Niemann Pick C1 protein	0.0113	0.0752	0.0673
Onchocerca volvulus		0.0176	0.1378	1
Brugia malayi	Muscleblind-like protein	0.0326	0.2868	0.2807
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0176	0.1378	0.1304
Entamoeba histolytica	hypothetical protein	0.0225	0.1858	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0402	0.032
Schistosoma mansoni	calcium-activated potassium channel	0.0315	0.2761	0.27
Schistosoma mansoni	acetylcholinesterase	0.0176	0.1378	0.1304
Schistosoma mansoni	hypothetical protein	0.0047	0.0091	0.0007
Echinococcus multilocularis	muscleblind protein	0.0326	0.2868	0.2807
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0176	0.1378	0.1304
Loa Loa (eye worm)	beta-lactamase	0.0078	0.0402	0.032
Onchocerca volvulus		0.0078	0.0402	0.2918
Brugia malayi	MH2 domain containing protein	0.0137	0.0992	0.0915
Trichomonas vaginalis	esterase, putative	0.0078	0.0402	0.2313
Echinococcus multilocularis	neuroligin	0.0176	0.1378	0.1304
Brugia malayi	hypothetical protein	0.0516	0.4758	0.4714
Brugia malayi	hypothetical protein	0.0126	0.0881	0.0804
Brugia malayi	beta-lactamase family protein	0.0078	0.0402	0.032
Echinococcus multilocularis	para nitrobenzyl esterase	0.0176	0.1378	0.1304
Schistosoma mansoni	hypothetical protein	0.0047	0.0091	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0402	0.032
Echinococcus granulosus	muscleblind protein	0.0326	0.2868	0.2807
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.0124	0.0855	0.0777
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0115	0.0766	0.0688
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0115	0.0769	0.0691
Echinococcus multilocularis	muscleblind protein 1	0.0326	0.2868	0.2807
Brugia malayi	Carboxylesterase family protein	0.0176	0.1378	0.1304
Brugia malayi	hypothetical protein	0.0168	0.1299	0.1225
Echinococcus granulosus	carboxylesterase 5A	0.1043	1	1
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1378	0.1304
Mycobacterium leprae	Probable lipase LipE	0.0078	0.0402	0.5
Entamoeba histolytica	hypothetical protein	0.0225	0.1858	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0078	0.0405	0.0324
Echinococcus multilocularis	small conductance calcium activated potassium	0.0315	0.2761	0.27
Echinococcus multilocularis	acetylcholinesterase	0.1043	1	1
Brugia malayi	beta-lactamase family protein	0.0078	0.0402	0.032
Onchocerca volvulus		0.0078	0.0402	0.2918
Trypanosoma cruzi	hypothetical protein, conserved	0.0078	0.0402	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0078	0.0402	0.032
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1378	0.1304
Echinococcus multilocularis	protein dispatched 1	0.0056	0.0177	0.0093
Echinococcus granulosus	acetylcholinesterase	0.1043	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.0176	0.1378	0.1304
Brugia malayi	Carboxylesterase family protein	0.1043	1	1
Loa Loa (eye worm)	hypothetical protein	0.1043	1	1
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1378	0.1304
Leishmania major	hypothetical protein, conserved	0.0078	0.0402	0.5
Loa Loa (eye worm)	hypothetical protein	0.0326	0.2868	0.2807
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.0124	0.0861	0.0783
Brugia malayi	Niemann-Pick C1 protein precursor	0.0113	0.0752	0.0673
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0225	0.1858	0.1789
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0405	0.0324
Trypanosoma cruzi	hypothetical protein, conserved	0.0078	0.0402	0.5
Echinococcus granulosus	expressed conserved protein	0.0106	0.0684	0.0604
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.0402	0.2313
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0176	0.1378	0.1304
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0155	0.1169	0.1094
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0115	0.0766	0.0688
Echinococcus granulosus	Niemann Pick C1 protein	0.0162	0.1236	0.1161
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0402	0.032
Toxoplasma gondii	ABC1 family protein	0.0078	0.0402	0.5
Brugia malayi	CHE-14 protein	0.0049	0.0108	0.0024
Onchocerca volvulus	Huntingtin homolog	0.0126	0.0881	0.6397
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0176	0.1378	0.1304
Brugia malayi	hypothetical protein	0.0176	0.1378	0.1304
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1378	0.1304
Trichomonas vaginalis	penicillin-binding protein, putative	0.0078	0.0402	0.2313
Loa Loa (eye worm)	carboxylesterase	0.0176	0.1378	0.1304
Schistosoma mansoni	calcium-activated potassium channel	0.03	0.2608	0.2546
Echinococcus multilocularis	acetylcholinesterase	0.1043	1	1
Schistosoma mansoni	hypothetical protein	0.0078	0.0405	0.0324
Plasmodium vivax	hypothetical protein, conserved	0.0078	0.0402	0.5
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0881	0.0804
Loa Loa (eye worm)	MH2 domain-containing protein	0.0137	0.0992	0.0915
Schistosoma mansoni	hypothetical protein	0.0315	0.2761	0.27
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0078	0.0402	0.032
Echinococcus multilocularis	sterol regulatory element binding protein	0.0049	0.0108	0.0024
Echinococcus multilocularis	protein patched	0.0049	0.0108	0.0024
Brugia malayi	Carboxylesterase family protein	0.0176	0.1378	0.1304
Echinococcus granulosus	Protein patched homolog 1	0.0049	0.0108	0.0024
Brugia malayi	PAS domain containing protein	0.005	0.0124	0.004
Loa Loa (eye worm)	transcription factor SMAD2	0.0137	0.0992	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0315	0.2761	0.27
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0105	0.0672	0.0592
Brugia malayi	Carboxylesterase family protein	0.0176	0.1378	0.1304
Loa Loa (eye worm)	carboxylesterase	0.1043	1	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1197	0.1122
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1378	0.1304
Schistosoma mansoni	transcription factor LCR-F1	0.0225	0.1858	0.1789
Schistosoma mansoni	hypothetical protein	0.0225	0.1858	0.1789
Loa Loa (eye worm)	hypothetical protein	0.1043	1	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0891	0.849	0.8477
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0402	0.032
Brugia malayi	Carboxylesterase family protein	0.0176	0.1378	0.1304
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0115	0.0766	0.0688
Echinococcus multilocularis	survival motor neuron protein 1	0.0516	0.4758	0.4714
Loa Loa (eye worm)	hypothetical protein	0.006	0.0217	0.0134
Echinococcus multilocularis	Niemann Pick C1 protein	0.0113	0.0752	0.0673
Mycobacterium ulcerans	carboxylesterase, LipT	0.0176	0.1378	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0176	0.1378	0.1304
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0078	0.0402	0.032
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0836	0.7943	0.7925
Echinococcus multilocularis	transcription factor eb	0.0124	0.0861	0.0783
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0176	0.1378	0.1304
Schistosoma mansoni	survival motor neuron protein	0.0105	0.0672	0.0592
Trypanosoma brucei	hypothetical protein, conserved	0.0078	0.0402	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0078	0.0402	0.032
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0855	0.0777
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0752	0.0673
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0176	0.1378	0.2329
Schistosoma mansoni	patched 1	0.0049	0.0108	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0108	0.0024
Schistosoma mansoni	gliotactin	0.0176	0.1378	0.1304
Echinococcus granulosus	transcription factor eb	0.0124	0.0861	0.0783
Schistosoma mansoni	single-minded	0.005	0.0124	0.004
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0225	0.1858	0.1789
Echinococcus multilocularis	carboxylesterase 5A	0.1043	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0176	0.1378	1
Mycobacterium leprae	conserved hypothetical protein	0.0078	0.0402	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0176	0.1378	0.2329
Onchocerca volvulus		0.0176	0.1378	1
Onchocerca volvulus		0.0176	0.1378	1
Echinococcus multilocularis	expressed conserved protein	0.0106	0.0684	0.0604
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1378	0.1304
Brugia malayi	hypothetical protein	0.0225	0.1858	0.1789
Onchocerca volvulus		0.0176	0.1378	1
Onchocerca volvulus	Huntingtin homolog	0.0126	0.0881	0.6397
Echinococcus granulosus	acetylcholinesterase	0.1043	1	1
Echinococcus granulosus	geminin	0.0173	0.1343	0.127
Onchocerca volvulus		0.0078	0.0402	0.2918
Loa Loa (eye worm)	hypothetical protein	0.0326	0.2868	0.2807
Loa Loa (eye worm)	carboxylesterase	0.0176	0.1378	0.1304
Loa Loa (eye worm)	acetylcholinesterase 1	0.1043	1	1
Schistosoma mansoni	hypothetical protein	0.0173	0.1343	0.127
Echinococcus multilocularis	geminin	0.0173	0.1343	0.127
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0176	0.1378	0.1304
Schistosoma mansoni	hypothetical protein	0.0105	0.0672	0.0592
Brugia malayi	hypoxia-induced factor 1	0.0155	0.1169	0.1094
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0176	0.1378	0.1304
Onchocerca volvulus		0.0105	0.0672	0.4876
Echinococcus granulosus	tm gpcr rhodopsin	0.0891	0.849	0.8477
Schistosoma mansoni	hypothetical protein	0.0047	0.0091	0.0007
Schistosoma mansoni	hypothetical protein	0.0047	0.0091	0.0007
Trichomonas vaginalis	penicillin-binding protein, putative	0.0078	0.0402	0.2313
Schistosoma mansoni	hypothetical protein	0.0173	0.1343	0.127

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.1 uM	Inhibitory activity of compound against Plasminogen activator inhibitor-1	ChEMBL.	11551756
IC50 (binding)	= 6.1 uM	Inhibitory activity of compound against Plasminogen activator inhibitor-1	ChEMBL.	11551756

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

No external resources registered 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.

Detailed information for compound 144079