TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 473.032 | Formula: C23H18ClKN4OS
H donors: 1 H acceptors: 2 LogP: 5.05 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc2c(c1)NCC(O2)c1nnc(n1Cc1ccc(cc1)c1ccccc1)[S-].[K+]
InChi: 1S/C23H19ClN4OS.K/c24-18-10-11-20-19(12-18)25-13-21(29-20)22-26-27-23(30)28(22)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16;/h1-12,21,25H,13-14H2,(H,27,30);/q;+1/p-1
InChiKey: ANZYDZCDJXPTJV-UHFFFAOYSA-M

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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0019	0.0478	0.0488
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3206	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0122	0.6958	0.8837
Loa Loa (eye worm)	fibroinase	0.0016	0.0337	0.1266
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0019	0.0478	0.0601
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Loa Loa (eye worm)	thioredoxin reductase	0.0054	0.2667	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0337	0.7068
Entamoeba histolytica	cysteine proteinase, putative	0.0016	0.0337	1
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0337	0.1266
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0019	0.0478	0.0601
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Echinococcus granulosus	cathepsin l1	0.0016	0.0337	0.1266
Onchocerca volvulus		0.0016	0.0337	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0337	0.1266
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0016	0.0337	0.1266
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0337	0.1266
Plasmodium falciparum	thioredoxin reductase	0.0054	0.2667	1
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0019	0.0478	0.0488
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3206	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0136	0.7811	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3206	1
Leishmania major	trypanothione reductase	0.0054	0.2667	0.8119
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Echinococcus granulosus	thioredoxin glutathione reductase	0.0054	0.2667	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0016	0.0337	0.0337
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0057	0.2869	0.8824
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0019	0.0478	0.0488
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0337	0.7068
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0054	0.2667	0.2985
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0019	0.0478	0.0478
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0019	0.0478	0.0488
Leishmania major	cathepsin L-like protease	0.0062	0.3206	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0019	0.0478	0.0488
Loa Loa (eye worm)	ctsf protein	0.0016	0.0337	0.1266
Plasmodium falciparum	glutathione reductase	0.0019	0.0478	0.0601
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0019	0.0478	0.0488
Plasmodium falciparum	thioredoxin reductase	0.0019	0.0478	0.0601
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0019	0.0478	0.1791
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0337	0.7068
Onchocerca volvulus		0.0016	0.0337	1
Brugia malayi	Thioredoxin reductase	0.0054	0.2667	1
Onchocerca volvulus	Cathepsin L homolog	0.0016	0.0337	1
Onchocerca volvulus	Cathepsin L homolog	0.0016	0.0337	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0337	0.7068
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0019	0.0478	0.5
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0019	0.0478	0.0601
Onchocerca volvulus		0.0016	0.0337	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0014	0.0169	0.0635
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3206	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0016	0.0337	0.7068
Trypanosoma brucei	trypanothione reductase	0.0054	0.2667	0.8023
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0122	0.6958	0.8837
Trypanosoma cruzi	major cysteine proteinase, putative	0.0049	0.2374	0.7098
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0019	0.0478	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0337	0.7068
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0014	0.0169	0.0635
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0019	0.0478	0.0488
Onchocerca volvulus		0.0016	0.0337	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0019	0.0478	0.0488
Trypanosoma cruzi	trypanothione reductase, putative	0.0054	0.2667	0.8119
Toxoplasma gondii	NADPH-glutathione reductase	0.0019	0.0478	0.0601
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.3206	1
Entamoeba histolytica	cysteine protease, putative	0.0016	0.0337	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0019	0.0478	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.0122	0.6958	0.8837
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0016	0.0337	0.1266
Entamoeba histolytica	cysteine proteinase, putative	0.0016	0.0337	1
Toxoplasma gondii	thioredoxin reductase	0.0054	0.2667	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0019	0.0478	0.0601
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3206	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0136	0.7811	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0054	0.2667	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.3206	1
Brugia malayi	glutathione reductase	0.0054	0.2667	1
Trichomonas vaginalis	glutathione reductase, putative	0.0019	0.0478	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0337	0.7068
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0016	0.0337	0.1266
Brugia malayi	Papain family cysteine protease containing protein	0.0016	0.0337	0.1266
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0019	0.0478	0.0601
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0122	0.6958	0.8837
Treponema pallidum	NADH oxidase	0.0019	0.0478	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0054	0.2667	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0337	0.7068
Onchocerca volvulus	Cathepsin F homolog	0.0016	0.0337	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0019	0.0478	0.0488
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0019	0.0478	0.5
Plasmodium falciparum	glutathione reductase	0.0054	0.2667	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3206	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0016	0.0337	0.0337
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0019	0.0478	0.5
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0019	0.0478	0.0488
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0337	0.7068
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0337	0.1266
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0136	0.7811	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0019	0.0478	0.5
Mycobacterium tuberculosis	Probable reductase	0.0122	0.6958	0.8837
Onchocerca volvulus		0.0016	0.0337	1
Plasmodium vivax	glutathione reductase, putative	0.0054	0.2667	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3206	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0122	0.6958	0.8837
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0019	0.0478	0.0488
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0019	0.0478	0.0488
Leishmania major	cathepsin L-like protease	0.0062	0.3206	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3206	1
Onchocerca volvulus		0.0016	0.0337	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0337	0.7068
Loa Loa (eye worm)	cysteine protease	0.0016	0.0337	0.1266
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3206	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0019	0.0478	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0016	0.0337	0.1266
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0019	0.0478	0.0601
Leishmania major	cathepsin L-like protease	0.0062	0.3206	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0019	0.0478	0.1791
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0337	0.1266
Loa Loa (eye worm)	glutathione reductase	0.0054	0.2667	1
Onchocerca volvulus		0.0016	0.0337	1
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0337	0.1266
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0337	0.1266
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0136	0.7811	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3206	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3206	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0062	0.3206	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.3206	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068
Trichomonas vaginalis	mercuric reductase, putative	0.0019	0.0478	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0019	0.0478	0.0488
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0016	0.0337	0.7068
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0337	0.7068

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 100 uM	Inhibition of ADAMTS-5 by spectrophotometry	ChEMBL.	20846863

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: CHEMBL1270273

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 1252564