TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 525.436 | Formula: C21H21BrN2O5S2
H donors: 2 H acceptors: 4 LogP: 3.79 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1ccc(cc1)Br)Cc1cccs1
InChi: 1S/C21H21BrN2O5S2/c1-29-17-8-10-19(11-9-17)31(27,28)24(14-15-4-6-16(22)7-5-15)20(21(25)23-26)13-18-3-2-12-30-18/h2-12,20,26H,13-14H2,1H3,(H,23,25)/t20-/m1/s1
InChiKey: PNSZBGOVYRQMPV-HXUWFJFHSA-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	tolloid-like 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Bone morphogenetic protein 1 homolog precursor, putative	Get druggable targets OG5_130155	All targets in OG5_130155
Schistosoma japonicum	Tolloid-like protein 2 precursor, putative	Get druggable targets OG5_130155	All targets in OG5_130155
Echinococcus granulosus	Tolloid protein 1	Get druggable targets OG5_130155	All targets in OG5_130155
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130155	All targets in OG5_130155
Schistosoma japonicum	Iroquois-class homeodomain protein IRX-1, putative	Get druggable targets OG5_130155	All targets in OG5_130155
Loa Loa (eye worm)	AStacin protease	Get druggable targets OG5_130155	All targets in OG5_130155
Echinococcus multilocularis	Tolloid protein 1	Get druggable targets OG5_130155	All targets in OG5_130155
Loa Loa (eye worm)	bone morphogenetic protein 1b	Get druggable targets OG5_130155	All targets in OG5_130155
Schistosoma japonicum	IPR000859,CUB,domain-containing	Get druggable targets OG5_130155	All targets in OG5_130155
Schistosoma japonicum	ko:K09608 tolloid-like protein 1, putative	Get druggable targets OG5_130155	All targets in OG5_130155
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	Get druggable targets OG5_130155	All targets in OG5_130155

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	multidrug resistance associated protein 1	0.0034	0.1318	0.539
Loa Loa (eye worm)	AStacin protease	0.0035	0.1365	0.1365
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0008	0	0.5
Schistosoma mansoni	egf-like domain protein	0.0016	0.0399	0.1631
Brugia malayi	multidrug resistance related protein 1	0.0034	0.1318	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0034	0.1318	1
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0018	0.0492	0.0492
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0008	0	0.5
Entamoeba histolytica	ABC transporter, putative	0.0034	0.1318	0.5
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0016	0.0399	0.0399
Leishmania major	pentamidine resistance protein 1	0.0034	0.1318	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0034	0.1318	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0008	0	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.0018	0.0492	0.3736
Echinococcus granulosus	multidrug resistance associated protein 4	0.0026	0.0911	0.3724
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0034	0.1318	1
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0008	0	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0034	0.1318	0.5
Echinococcus multilocularis	Tolloid protein 1	0.0056	0.2445	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0034	0.1318	1
Trypanosoma cruzi	hypothetical protein	0.0026	0.0911	0.6908
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0008	0	0.5
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0026	0.0925	0.0925
Mycobacterium leprae	Conserved hypothetical protein	0.0008	0	0.5
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0034	0.1318	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0034	0.1318	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2328	0.2328
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0034	0.1318	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1304	0.1304
Loa Loa (eye worm)	hypothetical protein	0.0201	1	1
Trypanosoma cruzi	cytochrome P450, putative	0.0019	0.0541	0.4106
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0737	0.0737
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0056	0.2445	1
Toxoplasma gondii	hypothetical protein	0.0201	1	1
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0018	0.0492	0.0492
Schistosoma mansoni	multidrug resistance protein	0.0034	0.1318	0.539
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0008	0	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0019	0.0541	0.0541
Echinococcus multilocularis	fibrillin 1	0.0018	0.0492	0.2014
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0016	0.0399	0.3026
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0034	0.1318	0.539
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0201	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0008	0	0.5
Entamoeba histolytica	hypothetical protein	0.0034	0.1318	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0034	0.1318	1
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0008	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0008	0	0.5
Echinococcus granulosus	Tolloid protein 1	0.0056	0.2445	1
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0034	0.1318	0.539
Leishmania major	ABC-thiol transporter	0.0034	0.1318	1
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0008	0	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0019	0.0541	0.4106
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0034	0.1318	1
Brugia malayi	Fibulin-1 precursor	0.0018	0.0492	0.3736
Leishmania major	p-glycoprotein e	0.0034	0.1318	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0019	0.0541	1
Onchocerca volvulus	Arrow homolog	0.0016	0.0399	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0008	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0008	0	0.5
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0034	0.1318	1
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0008	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0008	0	0.5
Giardia lamblia	MRP-like ABC transporter	0.0034	0.1318	1
Mycobacterium leprae	putative cytochrome p450	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0104	0.0104
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0034	0.1318	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0019	0.0541	0.0541
Echinococcus granulosus	laminin	0.0018	0.0492	0.2014
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0399	0.0399
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0034	0.1318	0.1318
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0008	0	0.5
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1318	0.1318
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0034	0.1318	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.0034	0.1318	1
Echinococcus multilocularis	laminin	0.0018	0.0492	0.2014
Trypanosoma cruzi	cytochrome P450, putative	0.0019	0.0541	0.4106
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1318	0.1318
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0008	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0019	0.0541	0.4106
Leishmania major	cytochrome p450-like protein	0.0019	0.0541	0.4106
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0008	0	0.5
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0056	0.2445	0.2445
Loa Loa (eye worm)	hypothetical protein	0.0201	1	1
Trypanosoma brucei	p-glycoprotein	0.0034	0.1318	1
Brugia malayi	Cytochrome P450 family protein	0.0019	0.0541	0.4106
Schistosoma mansoni	multidrug resistance protein	0.0034	0.1318	0.539
Echinococcus granulosus	multidrug resistance associated protein 7	0.0034	0.1318	0.539
Schistosoma mansoni	multidrug resistance protein	0.0034	0.1318	0.539
Giardia lamblia	ABC transporter, putative	0.0034	0.1318	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0399	0.0399
Trypanosoma brucei	multidrug resistance protein E	0.0034	0.1318	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0492	0.0492
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0008	0	0.5
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0026	0.0911	0.3724
Loa Loa (eye worm)	cytochrome P450 family protein	0.0019	0.0541	0.0541
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0034	0.1318	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0034	0.1318	0.1318
Entamoeba histolytica	multidrug resistance protein, putative	0.0034	0.1318	0.5
Schistosoma mansoni	multidrug resistance protein	0.0034	0.1318	0.539
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0034	0.1318	1
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0018	0.0492	0.0492

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 70 nM	Inhibitory activity against Procollagen C-Proteinase (PCP)	ChEMBL.	11934595
IC50 (binding)	= 70 nM	Inhibitory activity against Procollagen C-Proteinase (PCP)	ChEMBL.	11934595

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.

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Detailed information for compound 25158