TDR Targets

Basic information

Technical information

TDR Targets ID: 54163
Name: (2S)-3-(4-fluorophenyl)-N-methyl-2-[(2-sulfan ylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylami no]propanamide
MW: 355.411 | Formula: C13H14FN5O2S2
H donors: 3 H acceptors: 4 LogP: 1.63 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CNC(=O)[C@@H](NC(=O)Nc1nnc(s1)S)Cc1ccc(cc1)F
InChi: 1S/C13H14FN5O2S2/c1-15-10(20)9(6-7-2-4-8(14)5-3-7)16-11(21)17-12-18-19-13(22)23-12/h2-5,9H,6H2,1H3,(H,15,20)(H,19,22)(H2,16,17,18,21)/t9-/m0/s1
InChiKey: GYHXBKOKZOVYIA-VIFPVBQESA-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

(2S)-3-(4-fluorophenyl)-N-methyl-2-[(2-thioxo-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
(2S)-3-(4-fluorophenyl)-N-methyl-2-[[oxo-[(2-thioxo-3H-1,3,4-thiadiazol-5-yl)amino]methyl]amino]propanamide
(2S)-3-(4-fluorophenyl)-N-methyl-2-[(2-thioxo-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propionamide
(2S)-3-(4-fluorophenyl)-N-methyl-2-[(5-sulfanylidene-4H-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide
(2S)-3-(4-fluorophenyl)-N-methyl-2-[(5-thioxo-4H-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide
(2S)-3-(4-fluorophenyl)-N-methyl-2-[[oxo-[(5-thioxo-4H-1,3,4-thiadiazol-2-yl)amino]methyl]amino]propanamide
(2S)-3-(4-fluorophenyl)-N-methyl-2-[(5-thioxo-4H-1,3,4-thiadiazol-2-yl)carbamoylamino]propionamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	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 3 (stromelysin 1, progelatinase)	477 aa	431 aa	34.6 %
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	ctsf protein	0.0282	0.1102	0.1258
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0564	0.349	1
Onchocerca volvulus		0.0282	0.1102	1
Brugia malayi	Papain family cysteine protease containing protein	0.0282	0.1102	0.1513
Leishmania major	cathepsin L-like protease	0.0282	0.1102	0.581
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0191	0.0332	0.0332
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0936	0.6644	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0299	0.1245	0.171
Giardia lamblia	Cathepsin B precursor	0.0376	0.1896	0.5083
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0789	0.5399	0.8126
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0299	0.1245	0.1874
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0282	0.1102	0.1658
Onchocerca volvulus		0.0282	0.1102	1
Loa Loa (eye worm)	cysteine protease	0.0282	0.1102	0.1258
Loa Loa (eye worm)	cathepsin B	0.0376	0.1896	0.2166
Onchocerca volvulus		0.0282	0.1102	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0374	0.1884	0.2587
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0282	0.1102	0.1658
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0374	0.1884	0.9936
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0282	0.1102	0.1658
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1011	0.7282	0.7282
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0376	0.1896	0.2854
Entamoeba histolytica	cysteine proteinase, putative	0.0282	0.1102	0.1658
Brugia malayi	Cathepsin L-like precursor	0.0257	0.0887	0.1218
Brugia malayi	Cathepsin L-like precursor	0.0282	0.1102	0.1513
Loa Loa (eye worm)	fibroinase	0.0282	0.1102	0.1258
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0374	0.1884	0.9936
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0282	0.1102	0.1658
Echinococcus multilocularis	cysteine protease	0.0282	0.1102	0.1102
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0282	0.1102	0.1658
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Leishmania major	cathepsin L-like protease	0.0282	0.1102	0.581
Trypanosoma cruzi	cysteine peptidase, putative	0.0374	0.1884	0.2587
Leishmania major	cathepsin L-like protease	0.0374	0.1884	0.9936
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1011	0.7282	1
Loa Loa (eye worm)	hypothetical protein	0.0257	0.0887	0.1013
Plasmodium vivax	vivapain-2	0.0282	0.1102	1
Loa Loa (eye worm)	hypothetical protein	0.0257	0.0887	0.1013
Entamoeba histolytica	cysteine proteinase, putative	0.0282	0.1102	0.1658
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0299	0.1245	0.171
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0376	0.1896	0.1896
Leishmania major	cysteine peptidase A (CPA)	0.0282	0.1102	0.581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0282	0.1102	0.1658
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0936	0.6644	0.9125
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0282	0.1102	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0936	0.6644	0.9125
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0376	0.1896	0.2604
Entamoeba histolytica	cysteine proteinase, putative	0.0257	0.0887	0.1335
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1011	0.7282	0.7282
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0299	0.1245	0.1874
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0257	0.0887	0.1335
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Leishmania major	cathepsin L-like protease	0.0374	0.1884	0.9936
Echinococcus multilocularis	cathepsin b	0.1011	0.7282	0.7282
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0901	0.6351	0.9559
Echinococcus granulosus	cathepsin l1	0.0257	0.0887	0.0887
Trypanosoma cruzi	cruzipain precursor, putative	0.0374	0.1884	0.2587
Onchocerca volvulus		0.0282	0.1102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0282	0.1102	0.1658
Brugia malayi	Cathepsin L-like precursor	0.0282	0.1102	0.1513
Brugia malayi	Cathepsin L-like precursor	0.0282	0.1102	0.1513
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1011	0.7282	0.7282
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0282	0.1102	0.1102
Loa Loa (eye worm)	hypothetical protein	0.0524	0.3154	0.3603
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1332	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1011	0.7282	0.7282
Brugia malayi	cathepsin B-like cysteine proteinase	0.1011	0.7282	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0257	0.0887	0.1335
Leishmania major	cathepsin L-like protease	0.0374	0.1884	0.9936
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0282	0.1102	1
Onchocerca volvulus	Cathepsin L homolog	0.0282	0.1102	1
Giardia lamblia	Cathepsin B precursor	0.0376	0.1896	0.5083
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0374	0.1884	0.9936
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0936	0.6644	0.9125
Toxoplasma gondii	cathepsin B	0.0376	0.1896	1
Brugia malayi	cathepsin L-like precursor	0.0257	0.0887	0.1218
Trypanosoma cruzi	cysteine peptidase, putative	0.0374	0.1884	0.2587
Schistosoma mansoni	cathepsin F (C01 family)	0.0257	0.0887	0.0887
Brugia malayi	Cathepsin L-like precursor	0.0282	0.1102	0.1513
Entamoeba histolytica	cysteine protease, putative	0.0282	0.1102	0.1658
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0374	0.1884	0.9936
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0711	0.4735	0.7127
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Echinococcus multilocularis	cathepsin L cysteine protease	0.0282	0.1102	0.1102
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0374	0.1884	0.9936
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Echinococcus multilocularis	cathepsin L cysteine protease	0.0282	0.1102	0.1102
Echinococcus multilocularis	cysteine protease	0.0282	0.1102	0.1102
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0376	0.1896	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0282	0.1102	0.1102
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0282	0.1102	0.1102
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0191	0.0332	0.0332
Loa Loa (eye worm)	phosphatidylinositol 3	0.0264	0.0952	0.1087
Loa Loa (eye worm)	phosphatidylinositol 3	0.1185	0.8755	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0376	0.1896	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0282	0.1102	0.1102
Loa Loa (eye worm)	hypothetical protein	0.1011	0.7282	0.8317
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0299	0.1245	0.1245
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0377	0.1909	0.2873
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0524	0.3154	0.4332
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0299	0.1245	0.1874
Toxoplasma gondii	cathepsin CPL	0.0282	0.1102	0.581
Trypanosoma cruzi	cysteine peptidase, putative	0.0282	0.1102	0.1513
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0374	0.1884	0.9936
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0282	0.1102	0.1658
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0282	0.1102	0.1102
Onchocerca volvulus	Cathepsin L homolog	0.0282	0.1102	1
Leishmania major	cathepsin L-like protease	0.0282	0.1102	0.581
Brugia malayi	Cathepsin L-like precursor	0.0282	0.1102	0.1513
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0349	0.1669	0.2292
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0282	0.1102	0.1258
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0282	0.1102	0.1658
Onchocerca volvulus	Cathepsin F homolog	0.0282	0.1102	1
Echinococcus granulosus	cathepsin b	0.1011	0.7282	0.7282
Loa Loa (eye worm)	hypothetical protein	0.0282	0.1102	0.1258
Echinococcus granulosus	cathepsin b	0.1011	0.7282	0.7282
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0282	0.1102	0.1258
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0936	0.6644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0374	0.1884	0.9936
Brugia malayi	Cathepsin L-like precursor	0.0282	0.1102	0.1513
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0936	0.6644	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0374	0.1884	0.9936
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0282	0.1102	0.1658
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0524	0.3154	0.3154
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0299	0.1245	0.6567
Onchocerca volvulus		0.0282	0.1102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Entamoeba histolytica	hypothetical protein	0.0789	0.5399	0.8126
Echinococcus multilocularis	cathepsin b	0.1011	0.7282	0.7282
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0299	0.1245	0.1874
Leishmania major	cathepsin L-like protease	0.0282	0.1102	0.581
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1332	1	1
Brugia malayi	Cathepsin L-like precursor	0.0257	0.0887	0.1218
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0711	0.4735	0.7127
Loa Loa (eye worm)	hypothetical protein	0.0412	0.22	0.2512
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0282	0.1102	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0264	0.0952	0.1307
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0396	0.2065	0.2836
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0936	0.6644	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0524	0.3154	0.3154
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0257	0.0887	0.1218
Schistosoma mansoni	cathepsin F (C01 family)	0.0282	0.1102	0.1102
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0374	0.1884	0.9936
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0282	0.1102	0.1658
Trypanosoma cruzi	major cysteine proteinase, putative	0.0184	0.0267	0.0366
Echinococcus granulosus	cathepsin l1	0.0282	0.1102	0.1102
Giardia lamblia	Cathepsin B precursor	0.0376	0.1896	0.5083
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0299	0.1245	0.1874
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0374	0.1884	0.9936
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0374	0.1884	0.9936
Loa Loa (eye worm)	hypothetical protein	0.0257	0.0887	0.1013
Plasmodium vivax	vivapain-2	0.0282	0.1102	1
Leishmania major	cathepsin L-like protease	0.0282	0.1102	0.581
Onchocerca volvulus		0.0282	0.1102	1
Onchocerca volvulus		0.0282	0.1102	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0282	0.1102	0.1658

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.1 uM	Binding affinity for matrix metalloproteinase-3	ChEMBL.	10229623
Ki (binding)	= 0.1 uM	Binding affinity for matrix metalloproteinase-3	ChEMBL.	10229623
Ki (binding)	= 8.9 uM	Binding affinity for matrix metalloproteinase-1	ChEMBL.	10229623
Ki (binding)	= 8.9 uM	Binding affinity for matrix metalloproteinase-1	ChEMBL.	10229623

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: CHEMBL40790
PubChem: 10713194

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 54163