TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.357 | Formula: C20H20Cl2N2OS
H donors: 1 H acceptors: 2 LogP: 6.39 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C[S+](c1cc2nc([nH]c2cc1Cl)C1CCCCC1)[O-]
InChi: 1S/C20H20Cl2N2OS/c21-15-8-6-13(7-9-15)12-26(25)19-11-18-17(10-16(19)22)23-20(24-18)14-4-2-1-3-5-14/h6-11,14H,1-5,12H2,(H,23,24)
InChiKey: YOKLQOQVQYIXAR-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
Homo sapiens	cannabinoid receptor 2 (macrophage)	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	DNA topoisomerase type I	0.021	0.2512	0.236
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.033	0.4095	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0046	0.036	0.085
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.036	0.085
Brugia malayi	hypothetical protein	0.0184	0.2179	0.748
Plasmodium vivax	thioredoxin reductase, putative	0.0043	0.0318	0.0512
Trichomonas vaginalis	ral, putative	0.0064	0.0594	0.0626
Trypanosoma cruzi	DNA topoisomerase type IB small subunit, putative	0.0053	0.0448	0.0334
Trypanosoma brucei	DNA polymerase kappa, putative	0.0035	0.0213	0.0504
Trichomonas vaginalis	rheb, putative	0.0064	0.0594	0.0626
Mycobacterium tuberculosis	Conserved hypothetical protein	0.018	0.2118	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0048	0.0386	0.0176
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0043	0.0325	0.0128
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.036	0.085
Trypanosoma brucei	DNA polymerase kappa, putative	0.0035	0.0213	0.0504
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.033	0.4095	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.036	0.085
Plasmodium falciparum	topoisomerase I	0.021	0.2512	1
Onchocerca volvulus		0.0041	0.029	0.0297
Mycobacterium ulcerans	DNA polymerase IV	0.0046	0.036	0.0383
Echinococcus multilocularis	transfer RNA-Lys	0.0041	0.029	0.0093
Brugia malayi	Thioredoxin reductase	0.0043	0.0318	0.0447
Mycobacterium ulcerans	DNA polymerase IV	0.0046	0.036	0.0383
Trypanosoma brucei	DNA topoisomerase type IB small subunit	0.0053	0.0448	0.1058
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0098	0.1037	0.4732
Brugia malayi	PAS domain containing protein	0.0055	0.0478	0.1054
Schistosoma mansoni	DNA topoisomerase type I	0.0157	0.1819	0.1653
Plasmodium vivax	glutathione reductase, putative	0.0043	0.0318	0.0512
Leishmania major	DNA topoisomerase IB, large subunit	0.0157	0.1819	0.4201
Brugia malayi	Ras-related protein R-Ras2	0.0064	0.0594	0.1493
Giardia lamblia	Fructose-bisphosphate aldolase	0.033	0.4095	1
Plasmodium vivax	topoisomerase I, putative	0.021	0.2512	1
Trichomonas vaginalis	set domain proteins, putative	0.0268	0.3272	0.7798
Brugia malayi	polk-prov protein	0.0035	0.0213	0.0054
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0157	0.1819	0.4292
Brugia malayi	bHLH-PAS transcription factor	0.0041	0.029	0.0345
Trichomonas vaginalis	ras-dva small GTPase, putative	0.0064	0.0594	0.0626
Echinococcus multilocularis	ras gtpase	0.0064	0.0594	0.0403
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0098	0.1037	0.4732
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0046	0.036	0.0109
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0162	0.1878	0.4341
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0235	0.2845	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0161	0.1875	0.882
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.0386	0.0176
Echinococcus granulosus	DNA topoisomerase 1	0.021	0.2512	0.2372
Brugia malayi	Pre-SET motif family protein	0.0235	0.2845	1
Echinococcus granulosus	ras gtpase	0.0064	0.0594	0.0419
Echinococcus granulosus	thioredoxin glutathione reductase	0.0043	0.0325	0.0145
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0162	0.1878	0.3978
Echinococcus multilocularis	microtubule associated protein 2	0.078	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0024	0.0066	0.0156
Trypanosoma brucei	trypanothione reductase	0.0043	0.0318	0.0749
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0341	0.4239	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.036	0.085
Trichomonas vaginalis	dexras1, putative	0.0064	0.0594	0.0626
Loa Loa (eye worm)	Ras protein let-60	0.0064	0.0594	0.1493
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0161	0.1875	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.036	0.085
Mycobacterium tuberculosis	Probable reductase	0.0098	0.1037	0.4732
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0199	0.0017
Treponema pallidum	fructose-bisphosphate aldolase	0.033	0.4095	0.5
Brugia malayi	Ras protein let-60	0.0064	0.0594	0.1493
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0046	0.036	0.0109
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0098	0.1037	0.4732
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.036	0.085
Mycobacterium tuberculosis	Probable oxidoreductase	0.0108	0.118	0.5429
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.033	0.4095	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.033	0.4095	1
Toxoplasma gondii	DNA topoisomerase I, putative	0.021	0.2512	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.036	0.085
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0108	0.118	0.5429
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0098	0.1037	0.4732
Schistosoma mansoni	aryl hydrocarbon receptor	0.0055	0.0478	0.0285
Trypanosoma brucei	unspecified product	0.0039	0.0263	0.0621
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.036	0.085
Mycobacterium ulcerans	hypothetical protein	0.018	0.2118	1
Leishmania major	trypanothione reductase	0.0043	0.0318	0.0602
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0108	0.118	0.1705
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0048	0.0386	0.0911
Onchocerca volvulus		0.0268	0.3272	1
Schistosoma mansoni	single-minded	0.0055	0.0478	0.0285
Echinococcus granulosus	dna polymerase kappa	0.0046	0.036	0.0181
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0161	0.1875	0.8675
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.033	0.4095	1
Loa Loa (eye worm)	glutathione reductase	0.0043	0.0318	0.0447
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.0386	0.0176
Echinococcus multilocularis	dna polymerase kappa	0.0046	0.036	0.0165
Loa Loa (eye worm)	DNA topoisomerase I	0.021	0.2512	0.874
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.033	0.4095	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0162	0.1878	0.4429
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0594	0.1493
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0043	0.0318	0.1226
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0341	0.4239	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0046	0.036	0.0109
Brugia malayi	hypoxia-induced factor 1	0.017	0.1991	0.6771
Schistosoma mansoni	DNA topoisomerase type I	0.0157	0.1819	0.1653
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0046	0.036	0.0109
Loa Loa (eye worm)	hypoxia-induced factor 1	0.017	0.1991	0.6771
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.036	0.085
Brugia malayi	DNA topoisomerase I	0.021	0.2512	0.874
Leishmania major	mitochondrial DNA polymerase beta	0.0341	0.4239	1
Brugia malayi	glutathione reductase	0.0043	0.0318	0.0447
Leishmania major	DNA topoisomerase type IB small subunit	0.0053	0.0448	0.0916
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0157	0.1819	0.383
Trichomonas vaginalis	GTP-binding protein rit, putative	0.0064	0.0594	0.0626
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0058	0.0524	0.0527
Trypanosoma brucei	DNA polymerase IV, putative	0.0046	0.036	0.085
Loa Loa (eye worm)	hypothetical protein	0.0184	0.2179	0.748
Toxoplasma gondii	hypothetical protein	0.0055	0.0479	0.1211
Trypanosoma brucei	DNA polymerase IV, putative	0.0039	0.0263	0.0621
Schistosoma mansoni	microtubule-associated protein tau	0.078	1	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0098	0.1037	0.4732
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.033	0.4095	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0341	0.4239	1
Trichomonas vaginalis	rap1 and, putative	0.0064	0.0594	0.0626
Toxoplasma gondii	thioredoxin reductase	0.0043	0.0318	0.0512
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.033	0.4095	1
Echinococcus multilocularis	DNA topoisomerase 1	0.021	0.2512	0.236
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0213	0.0054
Loa Loa (eye worm)	thioredoxin reductase	0.0043	0.0318	0.0447
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.033	0.4095	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.033	0.4095	1
Echinococcus granulosus	single minded 2	0.0041	0.029	0.011
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0108	0.118	0.5429

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	< 1 nM	Agonist activity at human CB2 receptor	ChEMBL.	18394887
EC50 (functional)	< 1 nM	Agonist activity at human CB2 receptor	ChEMBL.	18394887
Efficacy (functional)	>= 100 %	Agonist activity at human CB2 receptor	ChEMBL.	18394887
Efficacy (functional)	>= 100 %	Agonist activity at human CB2 receptor	ChEMBL.	18394887
Inhibition (ADMET)	< 50 %	Inhibition of CYP1A2 (unknown origin)	ChEMBL.	18394887
Inhibition (ADMET)	< 50 %	Inhibition of CYP2C19 (unknown origin)	ChEMBL.	18394887
Inhibition (ADMET)	< 50 %	Inhibition of CYP2C9 (unknown origin)	ChEMBL.	18394887
Inhibition (ADMET)	< 50 %	Inhibition of CYP2D6 (unknown origin)	ChEMBL.	18394887
Inhibition (ADMET)	< 50 %	Inhibition of CYP3A4 (unknown origin)	ChEMBL.	18394887
Inhibition (ADMET)	< 50 %	Inhibition of CYP1A2 (unknown origin)	ChEMBL.	18394887
Inhibition (ADMET)	< 50 %	Inhibition of CYP2C19 (unknown origin)	ChEMBL.	18394887
Inhibition (ADMET)	< 50 %	Inhibition of CYP2C9 (unknown origin)	ChEMBL.	18394887
Inhibition (ADMET)	< 50 %	Inhibition of CYP2D6 (unknown origin)	ChEMBL.	18394887
Inhibition (ADMET)	< 50 %	Inhibition of CYP3A4 (unknown origin)	ChEMBL.	18394887
Ratio EC50 (binding)	> 1000	Ratio of EC50 for CB2 receptor (unknown origin) to EC50 for CB1 receptor (unknow origin)	ChEMBL.	18394887
Solubility	> 20 uM	Solubility of the compound at pH 7.4	ChEMBL.	18394887
Solubility	> 20 uM	Solubility of the compound at pH 4	ChEMBL.	18394887
Stabilty (ADMET)	< 50 %	Metabolic stability in human liver microsomes after 15 mins	ChEMBL.	18394887

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: CHEMBL427913

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 510324