TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 310.749 | Formula: C14H9ClF2N2S
H donors: 1 H acceptors: 0 LogP: 3.67 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cc(cc(c1)F)Cn1c(=S)[nH]c2c1cc(Cl)cc2
InChi: 1S/C14H9ClF2N2S/c15-9-1-2-12-13(5-9)19(14(20)18-12)7-8-3-10(16)6-11(17)4-8/h1-6H,7H2,(H,18,20)
InChiKey: KZJKJQLKBFSCNM-UHFFFAOYSA-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
Human immunodeficiency virus 1	Reverse transcriptase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_139608	All targets in OG5_139608
Plasmodium yoelii	integrase-related	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma congolense	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma brucei	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	245 aa	25.7 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	222 aa	22.5 %
Trypanosoma congolense	Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative	Reverse transcriptase	259 aa	237 aa	29.1 %
Candida albicans	ReverseTranscriptase similar to fruit fly Tom element	Reverse transcriptase	259 aa	244 aa	27.9 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	227 aa	26.4 %
Candida albicans	hypothetical protein	Reverse transcriptase	259 aa	223 aa	29.1 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	227 aa	26.4 %
Candida albicans	polyprotein of retrotransposon Tca8	Reverse transcriptase	259 aa	238 aa	26.5 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	226 aa	24.3 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	208 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0108	0.2021
Brugia malayi	Probable ATP-dependent helicase DHX35	0.0038	0.0062	0.1154
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0059	0.0111	0.0051
Giardia lamblia	Kinase, CMGC MAPK	0.0059	0.0111	0.0093
Giardia lamblia	Rrm3p helicase	0.4321	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0111	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0061	0.1132
Echinococcus multilocularis	mitogen activated protein kinase	0.0059	0.0111	0.0111
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0039	0.0063	1
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.4321	1	1
Trypanosoma brucei	protein kinase, putative	0.0059	0.0111	0.0051
Brugia malayi	Cytochrome P450 family protein	0.0045	0.0077	0.1445
Schistosoma mansoni	inositol monophosphatase	0.0043	0.0073	0.0073
Entamoeba histolytica	hypothetical protein, conserved	0.4321	1	1
Schistosoma mansoni	pyruvate kinase	0.0038	0.0061	0.0061
Echinococcus multilocularis	pyruvate kinase	0.0038	0.0061	0.0061
Echinococcus multilocularis	inositol monophosphatase 1	0.0043	0.0073	0.0073
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0059	0.0111	0.0051
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0108	0.2021
Schistosoma mansoni	hypothetical protein	0.0018	0.0016	0.0016
Schistosoma mansoni	hypothetical protein	0.004	0.0066	0.0066
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.0054	0.3868
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.0054	0.0054
Chlamydia trachomatis	pyruvate kinase	0.0038	0.0061	0.5
Schistosoma mansoni	inositol monophosphatase	0.0043	0.0073	0.0073
Schistosoma mansoni	hypothetical protein	0.0018	0.0016	0.0016
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0912	0.2089	0.2089
Onchocerca volvulus		0.0035	0.0054	0.0885
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0054	0.0054
Trichomonas vaginalis	conserved hypothetical protein	0.4321	1	1
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.4321	1	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0043	0.0073	0.0039
Entamoeba histolytica	DNA repair and recombination protein, putative	0.4321	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0054	0.0054
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0062	0.1154
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0034	0.064
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0097	0.0097
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0043	0.0073	0.0013
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0073	0.0013
Schistosoma mansoni	hypothetical protein	0.4321	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0111	0.0051
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0097	0.0097
Brugia malayi	Inositol-1	0.0043	0.0073	0.137
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0097	0.1814
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.4321	1	1
Giardia lamblia	Pyruvate kinase	0.0038	0.0061	0.0042
Schistosoma mansoni	hypothetical protein	0.0018	0.0016	0.0016
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0097	0.0097
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0111	0.0051
Onchocerca volvulus	Pyruvate kinase homolog	0.0038	0.0061	0.0988
Loa Loa (eye worm)	pyruvate kinase	0.0038	0.0061	0.1132
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0111	0.0051
Loa Loa (eye worm)	pyruvate kinase-PB	0.0026	0.0034	0.064
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0073	0.0013
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0097	0.1814
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.4321	1	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.0054	0.0054
Echinococcus granulosus	pyruvate kinase	0.0019	0.0018	0.0018
Onchocerca volvulus	Pyruvate kinase homolog	0.0038	0.0061	0.0988
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.0111	0.0051
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0038	0.0061	0.1132
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0018	0.0018
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0016	0.0016
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0059	0.0111	0.2077
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.4321	1	1
Schistosoma mansoni	hypothetical protein	0.0167	0.036	0.036
Plasmodium vivax	SET domain protein, putative	0.0035	0.0054	0.8497
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0059	0.0111	0.0051
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0016	0.0016
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0059	0.0111	0.0111
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0043	0.0073	0.0013
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0059	0.0111	0.0051
Loa Loa (eye worm)	hypothetical protein	0.004	0.0066	0.1226
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0018	0.0018
Echinococcus granulosus	pyruvate kinase	0.0019	0.0018	0.0018
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.4321	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0016	0.0016
Loa Loa (eye worm)	cytochrome P450 family protein	0.0045	0.0077	0.1445
Trichomonas vaginalis	set domain proteins, putative	0.0276	0.0614	0.0556
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.4321	1	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0038	0.0061	0.0988
Echinococcus granulosus	GPCR family 2	0.0018	0.0016	0.0016
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0066	0.1226
Brugia malayi	Pre-SET motif family protein	0.0035	0.0054	0.1013
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0043	0.0073	1
Loa Loa (eye worm)	inositol-1	0.0043	0.0073	0.137
Echinococcus multilocularis	pyruvate kinase	0.003	0.0042	0.0042
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0043	0.0073	0.5
Echinococcus granulosus	mitogen activated protein kinase	0.0059	0.0111	0.0111
Trichomonas vaginalis	inositol monophosphatase, putative	0.0043	0.0073	0.0013
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.0111	0.0051
Brugia malayi	Pre-SET motif family protein	0.0242	0.0536	1
Schistosoma mansoni	pyruvate kinase	0.0019	0.0018	0.0018
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0073	0.0013
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0016	0.0303
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0108	0.2021
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0016	0.0016
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0016	0.0016
Loa Loa (eye worm)	DEAH box polypeptide 35	0.0038	0.0062	0.1154
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0059	0.0111	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0016	0.0016
Trypanosoma brucei	RNA helicase, putative	0.0167	0.036	0.0302
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0097	0.0097
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0016	0.0303
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0097	0.0097
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0039	0.0063	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0108	0.2021
Brugia malayi	MAP kinase sur-1	0.0059	0.0111	0.2077
Onchocerca volvulus		0.0276	0.0614	1
Echinococcus granulosus	inositol monophosphatase 1	0.0043	0.0073	0.0073
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0054	0.0054
Echinococcus multilocularis	pyruvate kinase	0.0038	0.0061	0.0061
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0242	0.0536	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0059	0.0111	0.0111
Plasmodium falciparum	pyruvate kinase	0.0038	0.0061	1
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0016	0.0303
Loa Loa (eye worm)	pyruvate kinase	0.0038	0.0061	0.1132
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.0111	0.0111
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0073	0.0013
Schistosoma mansoni	pyruvate kinase	0.0038	0.0061	0.0061
Toxoplasma gondii	pyruvate kinase PyK1	0.0038	0.0061	0.4552
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.4321	1	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0033	0.0051	0.0051
Echinococcus granulosus	pyruvate kinase	0.0038	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0016	0.0303
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0054	0.1013
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.0054	0.0054
Plasmodium vivax	pyruvate kinase, putative	0.0038	0.0061	1
Echinococcus granulosus	pyruvate kinase	0.0019	0.0018	0.0018
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0038	0.0061	0.1132
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0097	0.0097
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0018	0.0018
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0054	0.0054
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0059	0.0111	0.0051
Loa Loa (eye worm)	pyruvate kinase	0.0038	0.0061	0.1132
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0043	0.0073	0.5925
Echinococcus granulosus	pyruvate kinase	0.0038	0.0061	0.0061

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 1.204 uM	Cytotoxicity against human MT4 cells	ChEMBL.	18585918
IC50 (binding)	= 0.16 uM	Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)	ChEMBL.	18585918

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: CHEMBL444417

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 950343