TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.504 | Formula: C18H20F2N4O2S2
H donors: 3 H acceptors: 4 LogP: 4.22 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H](Nc1nc(SCc2cccc(c2F)F)nc2c1sc(=O)[nH]2)CC(C)C
InChi: 1S/C18H20F2N4O2S2/c1-9(2)6-11(7-25)21-15-14-16(24-18(26)28-14)23-17(22-15)27-8-10-4-3-5-12(19)13(10)20/h3-5,9,11,25H,6-8H2,1-2H3,(H2,21,22,23,24,26)/t11-/m1/s1
InChiKey: DPHCMAJDWUKUPJ-LLVKDONJSA-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	chemokine (C-X3-C motif) receptor 1	Starlite/ChEMBL	References
Homo sapiens	chemokine (C-X-C motif) receptor 2	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
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0798	0.0798
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.035	0.2334
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.035	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0369	0.2475
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0798	0.079
Brugia malayi	hypothetical protein	0.0024	0.0369	0.0369
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0017	0.0038	0.0033
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0121	0.4524	1
Schistosoma mansoni	hypothetical protein	0.0047	0.1321	0.198
Echinococcus multilocularis	muscleblind protein	0.0151	0.5772	0.634
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6707	0.6695
Trichomonas vaginalis	glucosylceramidase, putative	0.0249	1	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0109	0.4003	0.8837
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.035	0.035
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0369	0.2475
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0092	0.0084
Schistosoma mansoni	hypothetical protein	0.0075	0.2549	0.3832
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.131	0.1432
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0017	0.0038	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.131	0.1432
Loa Loa (eye worm)	hypothetical protein	0.0151	0.5772	0.5769
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0092	0.0084
Schistosoma mansoni	survival motor neuron protein	0.0047	0.1321	0.198
Echinococcus granulosus	muscleblind protein	0.0151	0.5772	0.634
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0369	0.2475
Trichomonas vaginalis	glucosylceramidase, putative	0.0249	1	1
Echinococcus granulosus	survival motor neuron protein 1	0.0228	0.91	1
Plasmodium vivax	thioredoxin reductase, putative	0.0048	0.1377	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0109	0.4003	0.8837
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0092	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0109	0.4003	0.8837
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0369	0.0361
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.035	0.2334
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0092	0.1729
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1478	0.1471
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0008	0.0008
Loa Loa (eye worm)	thioredoxin reductase	0.0048	0.1377	0.137
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.035	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0017	0.0038	0.0038
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.633	0.6316
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.035	1
Brugia malayi	MH2 domain containing protein	0.0129	0.4842	0.4842
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.131	0.1303
Plasmodium falciparum	thioredoxin reductase	0.0048	0.1377	1
Schistosoma mansoni	hypothetical protein	0.0171	0.6638	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.131	0.1964
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.035	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1478	0.1478
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.035	0.0697
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0092	0.0403
Leishmania major	trypanothione reductase	0.0048	0.1377	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.005	0.0027
Loa Loa (eye worm)	hypothetical protein	0.005	0.1478	0.1471
Onchocerca volvulus		0.0047	0.1321	0.1623
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.131	0.1432
Loa Loa (eye worm)	hypothetical protein	0.0024	0.035	0.0343
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.005	0.0027
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0121	0.4524	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.0369	0.2475
Loa Loa (eye worm)	hypothetical protein	0.0151	0.5772	0.5769
Plasmodium falciparum	glutathione reductase	0.0048	0.1377	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0109	0.4003	0.8837
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.005	0.0027
Schistosoma mansoni	hypothetical protein	0.0034	0.0798	0.1191
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0369	0.2475
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.2549	0.3832
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0017	0.0038	0.0045
Trichomonas vaginalis	glucosylceramidase, putative	0.0249	1	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0048	0.1377	0.1506
Loa Loa (eye worm)	transcription factor SMAD2	0.0129	0.4842	0.4837
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0048	0.1377	0.2985
Echinococcus multilocularis	muscleblind protein 1	0.0151	0.5772	0.634
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0121	0.4524	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0249	1	1
Echinococcus granulosus	geminin	0.0171	0.6638	0.7292
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0109	0.4003	0.8837
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.2549	0.2794
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.035	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.633	0.6316
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.0369	0.2475
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1478	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0228	0.91	0.9099
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.131	0.131
Leishmania major	hypothetical protein, conserved	0.0024	0.0369	0.2475
Brugia malayi	Muscleblind-like protein	0.0151	0.5772	0.5772
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0092	0.0084
Treponema pallidum	NADH oxidase	0.0017	0.0038	0.5
Trypanosoma cruzi	trypanothione reductase, putative	0.0048	0.1377	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.035	0.0343
Trypanosoma brucei	trypanothione reductase	0.0048	0.1377	1
Mycobacterium tuberculosis	Probable reductase	0.0109	0.4003	0.8837
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0048	0.1377	0.1506
Brugia malayi	hypothetical protein	0.0075	0.2549	0.2549
Schistosoma mansoni	hypothetical protein	0.0171	0.6638	1
Entamoeba histolytica	hypothetical protein	0.0075	0.2549	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0109	0.4003	0.875
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.035	0.035
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.035	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.035	0.035
Mycobacterium ulcerans	hypothetical protein	0.0024	0.035	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0249	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.633	0.6316
Onchocerca volvulus	Glucosylceramidase homolog	0.0164	0.633	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.633	0.6316
Brugia malayi	hypothetical protein	0.0228	0.91	0.91
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0092	0.0403
Entamoeba histolytica	hypothetical protein	0.0075	0.2549	1
Loa Loa (eye worm)	glutathione reductase	0.0048	0.1377	0.137
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0092	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0092	0.0084
Echinococcus multilocularis	survival motor neuron protein 1	0.0228	0.91	1
Brugia malayi	Thioredoxin reductase	0.0048	0.1377	0.1377
Toxoplasma gondii	thioredoxin reductase	0.0048	0.1377	1
Echinococcus multilocularis	geminin	0.0171	0.6638	0.7292
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.633	0.6316
Loa Loa (eye worm)	hypothetical protein	0.0024	0.035	0.0343
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0017	0.0038	0.0033
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0017	0.0038	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.633	0.6316
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.131	0.1964
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0369	0.2475
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.1321	0.1321
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.131	0.1964
Entamoeba histolytica	hypothetical protein	0.0075	0.2549	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.005	0.0027
Plasmodium vivax	glutathione reductase, putative	0.0048	0.1377	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.131	0.1432
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0092	0.012
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0249	1	1
Entamoeba histolytica	hypothetical protein	0.0075	0.2549	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0249	1	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.035	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0121	0.4524	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.633	0.6316
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0008	0.0008
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0017	0.0038	0.5
Brugia malayi	glutathione reductase	0.0048	0.1377	0.1377
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.035	0.2334
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.2549	0.2794
Loa Loa (eye worm)	MH2 domain-containing protein	0.0129	0.4842	0.4837
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6707	0.6695
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.035	0.0697

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4.1 nM	Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis	ChEMBL.	23516963
Ki (binding)	= 10 nM	Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis	ChEMBL.	23516963

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: CHEMBL2349306

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 1755520