TDR Targets

Basic information

Technical information

TDR Targets ID: 234142
Name: 1-(5-bromopyridin-2-yl)-3-[2-(2-ethoxy-6-fluo rophenyl)ethyl]thiourea
MW: 398.293 | Formula: C16H17BrFN3OS
H donors: 2 H acceptors: 1 LogP: 3.88 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1cccc(c1CCNC(=S)Nc1ccc(cn1)Br)F
InChi: 1S/C16H17BrFN3OS/c1-2-22-14-5-3-4-13(18)12(14)8-9-19-16(23)21-15-7-6-11(17)10-20-15/h3-7,10H,2,8-9H2,1H3,(H2,19,20,21,23)
InChiKey: IRIOIFXUMMFCIQ-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

1-(5-bromo-2-pyridyl)-3-[2-(2-ethoxy-6-fluoro-phenyl)ethyl]thiourea
1-(5-bromo-2-pyridyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
1-(5-bromopyridin-2-yl)-3-[2-(2-ethoxy-6-fluoro-phenyl)ethyl]thiourea
3-(5-bromopyridin-2-yl)-1-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
3-(5-bromo-2-pyridyl)-1-[2-(2-ethoxy-6-fluoro-phenyl)ethyl]thiourea
3-(5-bromo-2-pyridyl)-1-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
3-(5-bromopyridin-2-yl)-1-[2-(2-ethoxy-6-fluoro-phenyl)ethyl]thiourea
172505-89-4
PETT Analog 60
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2-ethoxy-6-fluorophenyl)ethyl)-
AIDS-033419
AIDS033419
Thiourea, N-(5-bromo-2-pyridinyl)-N'-[2-(2-ethoxy-6-fluorophenyl)ethyl]-

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

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

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 brucei	unspecified product	0.0029	0.0016	0.0022
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0088	0.0384	0.061
Schistosoma mansoni	hypothetical protein	0.0487	0.2857	0.3965
Echinococcus multilocularis	carbonic anhydrase	0.0487	0.2857	0.4558
Wolbachia endosymbiont of Brugia malayi	carbonic anhydrase	0.0039	0.008	0.1066
Entamoeba histolytica	carbonic anhydrase, putative	0.1188	0.7203	1
Mycobacterium leprae	Probable transmembrane transport protein	0.023	0.1261	0.1751
Onchocerca volvulus	Cytochrome c oxidase subunit 2 homolog	0.0044	0.0109	0.0997
Trichomonas vaginalis	conserved hypothetical protein	0.1379	0.8389	1
Schistosoma mansoni	carbonic anhydrase-related	0.0487	0.2857	0.3965
Onchocerca volvulus		0.0044	0.0109	0.0997
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0487	0.2857	0.2857
Toxoplasma gondii	hypothetical protein	0.0487	0.2857	1
Trichomonas vaginalis	conserved hypothetical protein	0.0066	0.0245	0.029
Giardia lamblia	Ribonuclease H	0.0027	0.0002	0.5
Wolbachia endosymbiont of Brugia malayi	2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase	0.0068	0.0261	0.3533
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0384	0.0384
Echinococcus granulosus	carbonic anhydrase	0.0487	0.2857	0.4558
Plasmodium vivax	cytochrome c oxidase subunit 2, putative	0.0044	0.0109	0.175
Entamoeba histolytica	ankyrin, putative	0.0068	0.0261	0.0254
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0088	0.0384	0.0384
Schistosoma mansoni	carbonic anhydrase	0.1188	0.7203	1
Mycobacterium ulcerans	carbonic anhydrase	0.1379	0.8389	1
Loa Loa (eye worm)	norepinephrine transporter	0.0088	0.0384	0.0384
Mycobacterium ulcerans	carbonic anhydrase	0.1188	0.7203	0.858
Trypanosoma brucei	carbonic anhydrase-like protein	0.1037	0.6266	1
Echinococcus granulosus	carbonic anhydrase	0.0487	0.2857	0.4558
Echinococcus granulosus	cytochrome c oxidase subunit II	0.0145	0.0736	0.1172
Trypanosoma brucei	ingi protein (ORF1)	0.0029	0.0016	0.0022
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1037	0.6266	0.8699
Echinococcus granulosus	carbonic anhydrase II	0.1037	0.6266	1
Mycobacterium ulcerans	hypothetical protein	0.0039	0.008	0.0056
Plasmodium vivax	conserved Plasmodium protein, unknown function	0.0101	0.0464	1
Echinococcus multilocularis	carbonic anhydrase II	0.1037	0.6266	1
Schistosoma mansoni	cytochrome c oxidase subunit II	0.0119	0.0573	0.0793
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0032	0.0033	0.005
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0032	0.0033	0.005
Schistosoma mansoni	carbonic anhydrase-related	0.0487	0.2857	0.3965
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1188	0.7203	1
Schistosoma mansoni	hypothetical protein	0.01	0.0457	0.0631
Echinococcus granulosus	dynactin 5 p25	0.0068	0.0261	0.0414
Onchocerca volvulus	Putative sulfate transporter	0.0199	0.107	1
Echinococcus multilocularis	carbonic anhydrase	0.0487	0.2857	0.4558
Schistosoma mansoni	cytochrome-c oxidase	0.0044	0.0109	0.0148
Mycobacterium tuberculosis	Probable transmembrane cytochrome C oxidase (subunit II) CtaC	0.0044	0.0109	0.005
Wolbachia endosymbiont of Brugia malayi	cytochrome c oxidase, subunit 2	0.0145	0.0736	1
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.008	0.0125
Entamoeba histolytica	acetyltransferase, putative	0.0068	0.0261	0.0254
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1037	0.6266	0.6266
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0487	0.2857	0.4558
Onchocerca volvulus	Cytochrome c oxidase subunit 2 homolog	0.0044	0.0109	0.0997
Leishmania major	carbonic anhydrase-like protein	0.1037	0.6266	0.8699
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0029	0.0016	0.0022
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.008	0.0125
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1037	0.6266	1
Schistosoma mansoni	carbonic anhydrase	0.0487	0.2857	0.3965
Onchocerca volvulus		0.0199	0.107	1
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0662	0.394	0.6855
Mycobacterium tuberculosis	Probable serine acetyltransferase CysE (sat)	0.0068	0.0261	0.0322
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.1037	0.6266	1
Trypanosoma brucei	hypothetical protein, conserved	0.0029	0.0016	0.0022
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.023	0.1261	0.2097
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1037	0.6266	1
Onchocerca volvulus		0.0088	0.0384	0.3579
Plasmodium falciparum	carbonic anhydrase	0.0487	0.2857	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0384	0.0384
Trypanosoma brucei	RNA helicase, putative	0.01	0.0457	0.0726
Onchocerca volvulus	Cytochrome c oxidase subunit 2 homolog	0.0044	0.0109	0.0997
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0756	0.4524	0.7893
Echinococcus multilocularis	carbonic anhydrase	0.0487	0.2857	0.4558
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0947	0.5711	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0487	0.2857	0.4558
Mycobacterium leprae	PROBABLE TRANSFERASE	0.0066	0.0245	0.0341
Schistosoma mansoni	sodium/chloride dependent transporter	0.0088	0.0384	0.0531
Trichomonas vaginalis	conserved hypothetical protein	0.1379	0.8389	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0487	0.2857	0.4558
Mycobacterium ulcerans	transmembrane cytochrome C oxidase (subunit II) CtaC	0.0044	0.0109	0.009
Leishmania major	carbonic anhydrase family protein, putative	0.1188	0.7203	1
Echinococcus granulosus	serotonin transporter	0.0088	0.0384	0.061
Echinococcus multilocularis	serotonin transporter	0.0088	0.0384	0.061
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0384	0.0384
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0487	0.2857	0.4558
Leishmania major	hypothetical protein, conserved	0.0039	0.008	0.0109
Treponema pallidum	sodium- and chloride- dependent transporter	0.0088	0.0384	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1037	0.6266	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.1037	0.6266	0.6266
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0032	0.0033	0.0109
Schistosoma mansoni	carbonic anhydrase-related	0.0487	0.2857	0.3965
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0032	0.0033	0.005
Loa Loa (eye worm)	hypothetical protein	0.0487	0.2857	0.2857
Trichomonas vaginalis	maltose O-acetyltransferase, putative	0.0066	0.0245	0.029
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0068	0.0261	0.3533
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0088	0.0384	0.0531
Loa Loa (eye worm)	hypothetical protein	0.0487	0.2857	0.2857
Trypanosoma brucei	ingi protein (ORF1)	0.0029	0.0016	0.0022
Onchocerca volvulus	Cytochrome c oxidase subunit 2 homolog	0.0044	0.0109	0.0997
Toxoplasma gondii	cytochrome C oxidase subunit IIb, putative	0.0044	0.0109	0.0373
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1037	0.6266	0.8699
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.008	0.0125
Echinococcus granulosus	carbonic anhydrase	0.0487	0.2857	0.4558
Plasmodium falciparum	cytochrome c oxidase subunit 2, putative	0.0044	0.0109	0.0267
Chlamydia trachomatis	sulfate transporter	0.0032	0.0033	0.5
Loa Loa (eye worm)	serotonin transporter b	0.0088	0.0384	0.0384
Mycobacterium ulcerans	transferase	0.0066	0.0245	0.0254
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0487	0.2857	0.4558
Onchocerca volvulus		0.0066	0.0245	0.2276

Activities

Activity type	Activity value	Assay description	Source	Reference
CD50 (functional)	= 50 uM	Concentration which reduced the viability of the HIV-1 infected MT-4 cells to 50% compared to untreated control cells	ChEMBL.	8523406
CD50 (functional)	= 50 uM	Concentration which reduced the viability of the HIV-1 infected MT-4 cells to 50% compared to untreated control cells	ChEMBL.	8523406
ED50 (functional)	= 0.007 uM	Inhibition of mutant type (Cys181) HIV-1 (IIIB) replication in MT-4 cells	ChEMBL.	8863804
ED50 (functional)	= 0.007 uM	Inhibition of mutant type (Cys181) HIV-1 (IIIB) replication in MT-4 cells	ChEMBL.	8863804
ED50 (functional)	= 0.013 uM	Tested for the inhibition of wild type HIV-1 (IIIB) replication in MT-4 cells	ChEMBL.	8863804
ED50 (functional)	= 0.013 uM	Tested for the inhibition of wild type HIV-1 (IIIB) replication in MT-4 cells	ChEMBL.	8863804
ED50 (functional)	= 0.02 uM	Concentration which reduced the cytopathic effect of HIV-1 in MT-4 infected cells	ChEMBL.	8523406
ED50 (functional)	= 0.02 uM	Concentration which reduced the cytopathic effect of HIV-1 in MT-4 infected cells	ChEMBL.	8523406
ED50 (functional)	= 0.09 uM	Inhibition of mutant type (Ile100) HIV-1 (IIIB) replication in MT-4 cells	ChEMBL.	8863804
ED50 (functional)	= 0.09 uM	Inhibition of mutant type (Ile100) HIV-1 (IIIB) replication in MT-4 cells	ChEMBL.	8863804
ED50 (functional)	= 1 uM	Inhibition of HIV-1(IIIB) variants (Ile100/Cys181) in HIV-1 MT-4 cells	ChEMBL.	8863804
ED50 (functional)	= 1 uM	Inhibition of HIV-1(IIIB) variants (Ile100/Cys181) in HIV-1 MT-4 cells	ChEMBL.	8863804
ED50 (functional)	= 1.6 uM	Inhibition of HIV-1(IIIB) variants (Ile100/Asn103) in HIV-1 MT-4 cells	ChEMBL.	8863804
ED50 (functional)	= 1.6 uM	Inhibition of HIV-1(IIIB) variants (Ile100/Asn103) in HIV-1 MT-4 cells	ChEMBL.	8863804
IC50 (binding)	= 0.006 uM	Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate	ChEMBL.	8523406
IC50 (binding)	= 0.006 uM	Tested for the inhibition of wild type HIV-1 (IIIB) RT	ChEMBL.	8863804
IC50 (binding)	= 0.006 uM	Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate	ChEMBL.	8523406
IC50 (binding)	= 0.006 uM	Tested for the inhibition of wild type HIV-1 (IIIB) RT	ChEMBL.	8863804
IC50 (binding)	= 0.025 uM	Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT	ChEMBL.	8863804
IC50 (binding)	= 0.025 uM	Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT	ChEMBL.	8863804
IC50 (binding)	= 0.05 uM	Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT	ChEMBL.	8863804
IC50 (binding)	= 0.05 uM	Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT	ChEMBL.	8863804
pED50 (functional)	= 1.6989	Antiviral activity against HIV1 in MT4 cells assessed as reduction of virus-induced cytopathicity by XTT assay	ChEMBL.	17307357
pED50 (functional)	= 1.886	Antiviral activity against HIV1 in MT4 cells assessed as reduction of virus-induced cytopathicity by XTT assay	ChEMBL.	17307357

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: CHEMBL253369
PubChem: 3001125

Bibliographic References

3 literature references were 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 234142