TDR Targets

Basic information

Technical information

TDR Targets ID: 424390
Name: 2-(2,6-dichlorophenyl)-3-(4,5,6-trimethylpyri midin-2-yl)-1,3-thiazolidin-4-one
MW: 368.281 | Formula: C16H15Cl2N3OS
H donors: 0 H acceptors: 3 LogP: 4.4 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CSC(N1c1nc(C)c(c(n1)C)C)c1c(Cl)cccc1Cl
InChi: 1S/C16H15Cl2N3OS/c1-8-9(2)19-16(20-10(8)3)21-13(22)7-23-15(21)14-11(17)5-4-6-12(14)18/h4-6,15H,7H2,1-3H3
InChiKey: WCSJRAMSWWBTEB-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

2-(2,6-dichlorophenyl)-3-(4,5,6-trimethylpyrimidin-2-yl)thiazolidin-4-one
2-(2,6-dichlorophenyl)-3-(4,5,6-trimethyl-2-pyrimidinyl)-4-thiazolidinone
4-Thiazolidinone, 2-(2,6-dichlorophenyl)-3-(4,5,6-trimethyl)-2-pyrimidinyl]-
AIDS-471770
AIDS471770

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
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
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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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 %
Trypanosoma congolense	Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative	Reverse transcriptase	259 aa	237 aa	29.1 %
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 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	245 aa	25.7 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	222 aa	22.5 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	226 aa	24.3 %
Candida albicans	polyprotein of retrotransposon Tca8	Reverse transcriptase	259 aa	238 aa	26.5 %
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
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Echinococcus granulosus	neuropeptide receptor	0.1117	0.0592	0.054
Loa Loa (eye worm)	hypothetical protein	0.3822	0.2774	0.2774
Onchocerca volvulus	Adenylate cyclase type 2 homolog	0.1768	0.1117	0.344
Brugia malayi	Adenylyl cyclase protein	0.1768	0.1117	0.0927
Schistosoma mansoni	integrin alpha-ps	0.1498	0.09	0.1255
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	melatonin receptor type 1A	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Schistosoma mansoni	hypothetical protein	0.1379	0.0804	0.1081
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Echinococcus granulosus	integrin alpha ps	0.2878	0.2012	0.2544
Loa Loa (eye worm)	integrin beta-2	1.2781	1	1
Schistosoma mansoni	integrin alpha	0.6419	0.4868	0.8469
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	neuropeptide F receptor	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.378	0.274	0.3571
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Schistosoma mansoni	integrin alpha-ps	0.2878	0.2012	0.3277
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.1768	0.1117	0.1117
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	neuropeptide F receptor	0.0642	0.0209	0.0209
Echinococcus granulosus	adenylate cyclase type IX	0.2672	0.1846	0.231
Echinococcus multilocularis	integrin alpha ps	0.2878	0.2012	0.2544
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Echinococcus granulosus	tm gpcr rhodopsin	0.378	0.274	0.3571
Loa Loa (eye worm)	G-protein coupled receptor	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.1379	0.0804	0.0804
Loa Loa (eye worm)	hypothetical protein	0.504	0.3756	0.3756
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0749	0.0295	0.0088
Loa Loa (eye worm)	hypothetical protein	0.1965	0.1276	0.1276
Echinococcus multilocularis	adenylate cyclase type IX	0.2672	0.1846	0.231
Echinococcus multilocularis	integrin beta 2	0.9429	0.7296	1
Echinococcus multilocularis	integrin alpha ps	0.2878	0.2012	0.2544
Loa Loa (eye worm)	adenylyl cyclase 3	0.4152	0.304	0.304
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Schistosoma mansoni	neuropeptide receptor	0.1117	0.0592	0.0696
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.3541	0.2547	0.2547
Leishmania major	C-8 sterol isomerase-like protein	0.0749	0.0295	0.5
Echinococcus multilocularis	integrin alpha 3	0.4921	0.366	0.4869
Echinococcus multilocularis	integrin alpha ps	0.1379	0.0804	0.0839
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0749	0.0295	0.5
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Brugia malayi	hypothetical protein	0.1965	0.1276	0.109
Brugia malayi	Integrin alpha pat-2 precursor	0.6419	0.4868	0.4759
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Echinococcus multilocularis	neuropeptide receptor	0.1117	0.0592	0.054
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Echinococcus multilocularis	adenylate cyclase 9	0.1768	0.1117	0.1281
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Onchocerca volvulus		0.1768	0.1117	0.344
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Echinococcus granulosus	integrin alpha 3	0.4921	0.366	0.4869
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.3465	0.2486	0.2486
Loa Loa (eye worm)	TYRA-2 protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0749	0.0295	0.0295
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0642	0.0209	0.0209
Echinococcus multilocularis	G protein coupled receptor 139	0.1117	0.0592	0.054
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.3465	0.2486	0.2325
Loa Loa (eye worm)	integrin alpha pat-2	0.8505	0.6551	0.6551
Loa Loa (eye worm)	hypothetical protein	0.1498	0.09	0.09
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.1965	0.1276	0.1276
Loa Loa (eye worm)	G-protein coupled receptor	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Echinococcus granulosus	integrin alpha ps	0.1379	0.0804	0.0839
Schistosoma mansoni	integrin beta subunit	0.7464	0.5711	1
Echinococcus granulosus	adenylate cyclase 9	0.1768	0.1117	0.1281
Brugia malayi	Kelch motif family protein	0.1965	0.1276	0.109
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Onchocerca volvulus	Adenylate cyclase type 3 homolog	0.3914	0.2848	1
Echinococcus granulosus	integrin beta 2	0.9429	0.7296	1
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Onchocerca volvulus		0.1676	0.1043	0.316
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0749	0.0295	0.5
Loa Loa (eye worm)	hypothetical protein	0.0642	0.0209	0.0209
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0642	0.0209	0.0209

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Inhibition of HIV2 ROD replication in MT4 cells	ChEMBL.	17349793
CC50 (ADMET)	> 320 uM	Cytotoxicity against human CEM cells	ChEMBL.	19411176
CC50 (ADMET)	> 320 uM	Cytotoxicity against human MT4 cells	ChEMBL.	19411176
CC50 (ADMET)	> 320.4 uM	Cytotoxicity against mock-infected MT4 cells assessed as reduction of cell viability	ChEMBL.	17349793
CC50 (ADMET)	> 320.4 uM	Cytotoxicity against mock-infected MT4 cells assessed as reduction of cell viability	ChEMBL.	17349793
CC50 (ADMET)	> 339.4 uM	Cytotoxicity against mock-infected CEM cells assessed as reduction of cell viability	ChEMBL.	17349793
CC50 (ADMET)	> 339.4 uM	Cytotoxicity against mock-infected CEM cells assessed as reduction of cell viability	ChEMBL.	17349793
EC50 (functional)	= 0.02 uM	Antiviral activity against HIV1 3B-induced cytopathic effect in CEM cells assessed as inhibition of virus-induced syncytium formation	ChEMBL.	17349793
EC50 (functional)	= 0.03 uM	Antiviral activity against HIV1 3B-induced cytopathic effect in MT4 cells assessed as inhibition of virus-induced syncytium formation	ChEMBL.	17349793
IC50 (binding)	= 0.83 uM	Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA	ChEMBL.	19411176
Inhibition (binding)	= 94.8 %	Inhibition of HIV1 reverse transcriptase at 10 ug/ml	ChEMBL.	17349793
Inhibition (binding)	= 94.8 %	Inhibition of HIV1 reverse transcriptase at 10 ug/ml	ChEMBL.	17349793
Inhibition (binding)	= 100 %	Inhibition of HIV1 reverse transcriptase at 100 ug/ml	ChEMBL.	17349793
Inhibition (binding)	= 100 %	Inhibition of HIV1 reverse transcriptase at 100 ug/ml	ChEMBL.	17349793
Log EC50 (functional)	= 7.6	Antiviral activity against HIV1 3B-induced cytopathic effect in MT4 cells assessed as inhibition of virus-induced syncytium formation	ChEMBL.	17349793
Ratio CC50/EC50 (functional)	> 11456	Selectivity index, ratio of EC50 for HIV1 3B to CC50 for mock-infected MT4 cells	ChEMBL.	17349793
Ratio CC50/EC50 (functional)	> 15281	Selectivity index, ratio of EC50 for HIV1 3B to CC50 for mock-infected CEM cells	ChEMBL.	17349793

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: CHEMBL390956
PubChem: 16728915

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 424390