TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 485.571 | Formula: C25H28FN3O4S
H donors: 2 H acceptors: 4 LogP: 3.2 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1cc(cc(c1)S(=O)(=O)C)c1ccc(c(c1)F)C[C@H](NC(=O)[C@H]1N[C@H]2C[C@@H]1CC2)C#N
InChi: 1S/C25H28FN3O4S/c1-3-33-21-10-18(11-22(13-21)34(2,31)32)15-4-5-16(23(26)12-15)8-20(14-27)29-25(30)24-17-6-7-19(9-17)28-24/h4-5,10-13,17,19-20,24,28H,3,6-9H2,1-2H3,(H,29,30)/t17-,19+,20-,24-/m0/s1
InChiKey: YXBZSIUIDAWIIE-GHCZAOPSSA-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	cathepsin C	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Theileria parva	cathepsin C, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Theileria parva	cathepsin C, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Cryptosporidium hominis	preprocathepsin c precursor	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium berghei	dipeptidyl aminopeptidase 2	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium berghei	dipeptidyl aminopeptidase 1, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium knowlesi	dipeptidyl aminopeptidase 1, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Babesia bovis	cathepsin C precursor, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Toxoplasma gondii	cathepsin CPC1	Get druggable targets OG5_130494	All targets in OG5_130494
Neospora caninum	hypothetical protein	Get druggable targets OG5_130494	All targets in OG5_130494
Toxoplasma gondii	preprocathepsin c precursor, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Cryptosporidium parvum	preprocathepsin c precursor, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium yoelii	Homo sapiens P3ECSL-related	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium yoelii	cathepsin c precursor	Get druggable targets OG5_130494	All targets in OG5_130494
Giardia lamblia	Dipeptidyl-peptidase I precursor	Get druggable targets OG5_130494	All targets in OG5_130494
Babesia bovis	preprocathepsin c precursor, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	Get druggable targets OG5_130494	All targets in OG5_130494
Schistosoma japonicum	ko:K01275 cathepsin C [EC3.4.14.1], putative	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium falciparum	dipeptidyl aminopeptidase 2	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium knowlesi	dipeptidyl aminopeptidase 2, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium falciparum	dipeptidyl aminopeptidase 1	Get druggable targets OG5_130494	All targets in OG5_130494
Schistosoma japonicum	Cathepsin C precursor, putative	Get druggable targets OG5_130494	All targets in OG5_130494

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	cathepsin C	141 aa	152 aa	22.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Schistosoma mansoni	hypothetical protein	0.011	0.2152	0.4171
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0239	0.1205
Trichomonas vaginalis	glucosylceramidase, putative	0.0425	1	1
Trypanosoma brucei	unspecified product	0.0043	0.0484	0.1115
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Echinococcus granulosus	lysosomal alpha glucosidase	0.0105	0.2047	0.951
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0087	0.1597	0.2386
Trichomonas vaginalis	glucosylceramidase, putative	0.0425	1	1
Echinococcus multilocularis	geminin	0.011	0.2152	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6363	0.6361
Brugia malayi	ImpB/MucB/SamB family protein	0.0059	0.0894	0.0888
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0027	0.0108	0.0237
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0239	0.0233
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Brugia malayi	Thioredoxin reductase	0.0024	0.0033	0.0027
Brugia malayi	AMP-binding enzyme family protein	0.0033	0.0239	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0894	0.0888
Echinococcus granulosus	dna polymerase kappa	0.0043	0.0484	0.2224
Trypanosoma cruzi	DNA polymerase eta, putative	0.0059	0.0894	0.2073
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0092	0.1725	0.4016
Mycobacterium tuberculosis	Probable oxidoreductase	0.0062	0.0968	0.4878
Echinococcus granulosus	thioredoxin glutathione reductase	0.0025	0.0042	0.0164
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6363	0.6361
Echinococcus granulosus	geminin	0.011	0.2152	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0033	0.0027
Brugia malayi	AMP-binding enzyme family protein	0.0033	0.0239	0.0233
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Brugia malayi	ImpB/MucB/SamB family protein	0.0043	0.0484	0.0477
Leishmania major	mitochondrial DNA polymerase beta	0.0195	0.4285	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0033	0.0027
Echinococcus multilocularis	dna polymerase eta	0.0059	0.0894	0.4135
Entamoeba histolytica	acyl-coA synthetase, putative	0.0033	0.0239	0.4877
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0062	0.0968	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0105	0.2047	0.951
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6363	0.6361
Echinococcus multilocularis	dna polymerase kappa	0.0043	0.0484	0.2224
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0043	0.0484	0.2224
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0056	0.0813	0.4098
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0033	0.0239	0.1055
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0043	0.0484	0.2224
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0043	0.0484	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0105	0.2047	0.2042
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0033	0.0239	0.4877
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.023	0.515	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0425	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0087	0.1597	0.3056
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0043	0.0484	0.0477
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0092	0.1725	0.4016
Trichomonas vaginalis	glucosylceramidase, putative	0.0425	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0043	0.0484	0.2436
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0239	0.0233
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0087	0.1597	0.2386
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0033	0.0239	0.1205
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6363	0.6361
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0043	0.0484	0.2436
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0024	0.0033	0.0167
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.023	0.515	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0033	0.0239	0.0544
Trypanosoma cruzi	trypanothione reductase, putative	0.0024	0.0033	0.0063
Mycobacterium ulcerans	hypothetical protein	0.0033	0.0239	0.1055
Onchocerca volvulus		0.0061	0.0941	0.1146
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0062	0.0968	0.4878
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0155	0.0347
Onchocerca volvulus	Glucosylceramidase homolog	0.0279	0.6363	1
Schistosoma mansoni	alpha-glucosidase	0.0091	0.1682	0.3257
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0043	0.0484	0.0928
Leishmania major	4-coumarate:coa ligase-like protein	0.0033	0.0239	0.0544
Leishmania major	DNA polymerase eta, putative	0.003	0.0163	0.0366
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0484	0.1115
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0033	0.0239	0.4877
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0033	0.0239	0.1055
Trypanosoma brucei	DNA polymerase eta, putative	0.0059	0.0894	0.2073
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0484	0.1115
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0024	0.0033	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0484	0.2308
Loa Loa (eye worm)	thioredoxin reductase	0.0024	0.0033	0.0027
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6363	0.6361
Mycobacterium ulcerans	acyl-CoA synthetase	0.0033	0.0239	0.1055
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0056	0.0813	0.4098
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0195	0.4285	1
Mycobacterium ulcerans	hypothetical protein	0.0103	0.1985	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0195	0.4285	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0056	0.0813	0.4098
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0027	0.0108	0.0237
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0056	0.0813	0.7875
Trypanosoma brucei	unspecified product	0.0029	0.0155	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0033	0.0027
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.023	0.515	1
Leishmania major	DNA polymerase eta, putative	0.0059	0.0894	0.2073
Leishmania major	trypanothione reductase	0.0024	0.0033	0.0063
Leishmania major	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0056	0.0813	0.4098
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0062	0.0968	0.4878
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6363	0.6361
Trichomonas vaginalis	glucosylceramidase, putative	0.0294	0.6737	0.6735
Toxoplasma gondii	cathepsin CPC2	0.0087	0.1597	0.3092
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0043	0.0484	0.1115
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0033	0.0027
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0143	0.2977	0.2973
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0027	0.0108	0.0237
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Schistosoma mansoni	alpha-glucosidase	0.0091	0.1682	0.3257
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0484	0.2308
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0025	0.0042	0.0164
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0103	0.1985	1
Brugia malayi	AMP-binding enzyme family protein	0.0033	0.0239	0.0233
Mycobacterium tuberculosis	Probable reductase	0.0056	0.0813	0.4098
Brugia malayi	glutathione reductase	0.0024	0.0033	0.0027
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Trypanosoma brucei	unspecified product	0.0029	0.0155	0.0347
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0105	0.2047	0.2042
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.023	0.515	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0043	0.0484	0.0477
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0024	0.0033	0.0168
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.003	0.0163	0.0305
Toxoplasma gondii	hypothetical protein	0.0032	0.0209	0.0393
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0033	0.0258	0.0587
Trichomonas vaginalis	glucosylceramidase, putative	0.0279	0.6363	0.6361
Trichomonas vaginalis	DNA polymerase eta, putative	0.0043	0.0484	0.0477
Mycobacterium ulcerans	acyl-CoA synthetase	0.0033	0.0239	0.1055
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0425	1	1
Toxoplasma gondii	thioredoxin reductase	0.0024	0.0033	0.0052
Giardia lamblia	Encystation-specific protease	0.0087	0.1597	0.2386
Trichomonas vaginalis	glucosylceramidase, putative	0.0425	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0425	1	1
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0087	0.1597	0.3056
Trypanosoma cruzi	DNA polymerase eta, putative	0.003	0.0163	0.0366
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.023	0.515	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0484	0.1115
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0033	0.0239	0.1055
Schistosoma mansoni	hypothetical protein	0.011	0.2152	0.4171
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0033	0.0027
Mycobacterium ulcerans	acyl-CoA synthetase	0.0033	0.0239	0.1055
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0155	0.0347
Schistosoma mansoni	DNA polymerase eta	0.0059	0.0894	0.1725
Trypanosoma brucei	trypanothione reductase	0.0024	0.0033	0.0063
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0043	0.0484	0.0928
Toxoplasma gondii	cathepsin CPC1	0.023	0.515	1
Echinococcus granulosus	dna polymerase eta	0.0059	0.0894	0.4135
Leishmania major	4-coumarate:coa ligase-like protein	0.0033	0.0239	0.0544
Toxoplasma gondii	preprocathepsin c precursor, putative	0.023	0.515	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0027	0.0108	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0239	0.0233
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0033	0.0239	0.1055
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.023	0.515	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0056	0.0813	0.4098
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0484	0.1115
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0092	0.1725	0.4016
Loa Loa (eye worm)	glutathione reductase	0.0024	0.0033	0.0027
Trichomonas vaginalis	glucosylceramidase, putative	0.0294	0.6737	0.6735
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0105	0.2047	0.951
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0195	0.4285	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0155	0.0347

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

ChEMBL: CHEMBL3667325

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1996565