TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 539.516 | Formula: C29H28Cl2N2O2S
H donors: 1 H acceptors: 2 LogP: 7.51 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Cc1c(Cl)cccc1Cl)NCCc1ccc(cc1)c1c(sc2c1cc(C)cc2C)C(=O)N(C)C
InChi: 1S/C29H28Cl2N2O2S/c1-17-14-18(2)27-22(15-17)26(28(36-27)29(35)33(3)4)20-10-8-19(9-11-20)12-13-32-25(34)16-21-23(30)6-5-7-24(21)31/h5-11,14-15H,12-13,16H2,1-4H3,(H,32,34)
InChiKey: XDELQGDTMHXIBN-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	prostaglandin E receptor 4 (subtype EP4)	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	hypothetical protein	0.0042	0.0871	0.0268
Echinococcus granulosus	casein kinase I delta	0.0046	0.0993	0.0072
Trichomonas vaginalis	CK1 family protein kinase	0.0046	0.0993	0.1354
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1288	0.1288
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0227	0.0227
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1216	0.1581
Brugia malayi	CHE-14 protein	0.0044	0.0928	0.1121
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1109	0.1109
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1216	0.1581
Entamoeba histolytica	protein kinase, putative	0.0057	0.1408	0.1888
Brugia malayi	Protein kinase domain containing protein	0.0051	0.1204	0.1561
Loa Loa (eye worm)	hypothetical protein	0.014	0.4438	0.4438
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0196	0.6486	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0227	1
Echinococcus multilocularis	cyclin dependent kinase	0.0051	0.1204	0.0304
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0057	0.1408	0.1408
Trypanosoma cruzi	cdc2-related kinase 1	0.0051	0.1204	0.0545
Echinococcus multilocularis	casein kinase I alpha	0.0046	0.0993	0.0072
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0102	0.3055	0.4519
Brugia malayi	Niemann-Pick C1 protein precursor	0.0102	0.3055	0.4519
Entamoeba histolytica	protein kinase domain containing protein	0.0057	0.1408	0.1888
Entamoeba histolytica	casein kinase, putative	0.0046	0.0993	0.1225
Plasmodium falciparum	protein kinase 5	0.0051	0.1204	0.8547
Loa Loa (eye worm)	hypothetical protein	0.014	0.4438	0.4438
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.0292	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1216	0.1216
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0227	1
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0057	0.1408	0.1888
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0196	0.6486	0.6486
Echinococcus multilocularis	casein kinase i	0.0046	0.0993	0.0072
Onchocerca volvulus		0.0057	0.1408	1
Entamoeba histolytica	protein kinase, putative	0.0196	0.6486	1
Plasmodium vivax	casein kinase 1, putative	0.0046	0.0993	0.7054
Echinococcus granulosus	cyclin dependent kinase 5	0.0051	0.1204	0.0304
Trypanosoma cruzi	casein kinase, delta isoform, putative	0.0046	0.0993	0.0169
Schistosoma mansoni	protein kinase	0.0046	0.0993	0.0399
Echinococcus multilocularis	cyclin dependent kinase 1	0.0051	0.1204	0.0304
Onchocerca volvulus		0.0043	0.0899	0.569
Echinococcus granulosus	casein kinase I alpha	0.0046	0.0993	0.0072
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	0.0046	0.0993	0.0993
Trichomonas vaginalis	CK1 family protein kinase	0.0046	0.0993	0.1354
Echinococcus multilocularis	cyclin dependent kinase 5	0.0051	0.1204	0.0304
Schistosoma mansoni	hypothetical protein	0.0042	0.0871	0.0268
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0227	0.5
Echinococcus granulosus	casein kinase i	0.0046	0.0993	0.0072
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1204	0.5737
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0103	0.3113	0.2658
Loa Loa (eye worm)	hypothetical protein	0.0193	0.6391	0.6391
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0928	0.0928
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0057	0.1408	0.0529
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0196	0.6486	1
Entamoeba histolytica	casein kinase 1, putative	0.0046	0.0993	0.1225
Echinococcus granulosus	casein kinase I alpha	0.0046	0.0993	0.0072
Trypanosoma brucei	cdc2-related kinase 1	0.0051	0.1204	0.0383
Trichomonas vaginalis	CK1 family protein kinase	0.0046	0.0993	0.1354
Echinococcus granulosus	cyclin dependent kinase 1	0.0051	0.1204	0.0304
Trypanosoma cruzi	casein kinase, putative	0.0046	0.0993	0.0169
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0051	0.1204	0.0304
Echinococcus multilocularis	casein kinase I delta	0.0046	0.0993	0.0072
Schistosoma mansoni	hypothetical protein	0.0042	0.0871	0.0268
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1216	0.1216
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0	0.5
Entamoeba histolytica	cell division protein kinase 2, putative	0.0051	0.1204	0.1561
Trypanosoma brucei	protein kinase, putative	0.0057	0.1408	0.0755
Schistosoma mansoni	serine/threonine protein kinase	0.0046	0.0993	0.0399
Brugia malayi	Protein kinase domain containing protein	0.0196	0.6486	1
Echinococcus granulosus	casein kinase I delta	0.0046	0.0993	0.0072
Entamoeba histolytica	hypothetical protein	0.0196	0.6486	1
Brugia malayi	hypothetical protein	0.014	0.4438	0.6728
Loa Loa (eye worm)	CK1/CK1/CK1-D protein kinase	0.0046	0.0993	0.0993
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1204	0.5737
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0057	0.1408	1
Leishmania major	casein kinase, putative	0.0046	0.0993	0.1225
Entamoeba histolytica	protein kinase, putative	0.0196	0.6486	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0051	0.1204	0.1204
Plasmodium vivax	protein kinase Crk2	0.0051	0.1204	0.8547
Entamoeba histolytica	cell division protein kinase 2, putative	0.0051	0.1204	0.1561
Trypanosoma cruzi	casein kinase, putative	0.0046	0.0993	0.0169
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0051	0.1204	0.1561
Echinococcus granulosus	dual specificity	0.0196	0.6486	0.6126
Brugia malayi	cell division control protein 2 homolog	0.0051	0.1204	0.1561
Echinococcus multilocularis	Niemann Pick C1 protein	0.0102	0.3055	0.2344
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0051	0.1204	0.1561
Brugia malayi	casein kinase I	0.0046	0.0993	0.1225
Echinococcus multilocularis	casein kinase I alpha	0.0046	0.0993	0.0072
Trypanosoma cruzi	casein kinase, putative	0.0046	0.0993	0.0169
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0057	0.1408	0.0912
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.1408	1
Giardia lamblia	Kinase, CMGC GSK	0.0057	0.1408	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0051	0.1204	0.0545
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0057	0.1408	0.1408
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0227	1
Entamoeba histolytica	protein kinase domain containing protein	0.0196	0.6486	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0051	0.1204	0.1204
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0196	0.6486	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0227	0.5
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	0.0046	0.0993	0.0993
Giardia lamblia	Kinase, CMGC CDK	0.0051	0.1204	0.5069
Echinococcus multilocularis	protein kinase shaggy	0.0057	0.1408	0.0529
Giardia lamblia	Kinase, CMGC GSK	0.0057	0.1408	1
Echinococcus multilocularis	dual specificity	0.0196	0.6486	0.6126
Plasmodium falciparum	casein kinase 1	0.0046	0.0993	0.7054
Schistosoma mansoni	hypothetical protein	0.0042	0.0871	0.0268
Brugia malayi	casein kinase 1, delta	0.0046	0.0993	0.1225
Trypanosoma cruzi	casein kinase, putative	0.0046	0.0993	0.0169
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.1204	0.0623
Echinococcus multilocularis	casein kinase I delta	0.0046	0.0993	0.0072
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0227	1
Echinococcus granulosus	expressed conserved protein	0.0096	0.2829	0.2095
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1204	0.5737
Echinococcus multilocularis	Niemann Pick C1 protein	0.0146	0.4654	0.4107
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0051	0.1204	0.5069
Trypanosoma brucei	cdc2-related kinase 3	0.0051	0.1204	0.0383
Giardia lamblia	Kinase, CMGC CDK	0.0051	0.1204	0.5069
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0044	0.0928	0.0928
Plasmodium falciparum	glycogen synthase kinase 3	0.0057	0.1408	1
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0057	0.1408	0.0529
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0196	0.6486	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0146	0.4654	0.4107
Loa Loa (eye worm)	hypothetical protein	0.0102	0.3055	0.3055
Echinococcus multilocularis	cyclin dependent kinase 1	0.0051	0.1204	0.0304
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0051	0.1204	0.1204
Trypanosoma cruzi	cdc2-related kinase 3	0.0051	0.1204	0.0545
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.1204	0.0623
Echinococcus granulosus	cyclin dependent kinase	0.0051	0.1204	0.0304
Schistosoma mansoni	patched 1	0.0044	0.0928	0.033
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0227	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0619	0.0627
Echinococcus multilocularis	expressed conserved protein	0.0096	0.2829	0.2095
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0227	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0227	1
Loa Loa (eye worm)	hypothetical protein	0.0193	0.6391	0.6391
Schistosoma mansoni	serine/threonine protein kinase	0.0196	0.6486	0.6254
Loa Loa (eye worm)	hypothetical protein	0.0292	1	1
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0057	0.1408	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0227	1
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0227	1
Echinococcus granulosus	casein kinase I alpha	0.0046	0.0993	0.0072
Entamoeba histolytica	protein kinase domain containing protein	0.0057	0.1408	0.1888
Onchocerca volvulus		0.0046	0.0993	0.6488
Brugia malayi	intracellular kinase	0.0057	0.1408	0.1888
Trypanosoma cruzi	casein kinase, putative	0.0046	0.0993	0.0169
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0057	0.1408	0.0841
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0227	1
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.0292	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0102	0.3055	0.2344
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.1408	1
Echinococcus multilocularis	protein dispatched 1	0.005	0.1154	0.0249
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0619	0.0619
Trypanosoma cruzi	cdc2-related kinase 1	0.0051	0.1204	0.0545
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0227	0.0227
Echinococcus granulosus	protein kinase shaggy	0.0057	0.1408	0.0529
Echinococcus multilocularis	casein kinase I alpha	0.0046	0.0993	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0227	0.0227

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.6 nM	Binding affinity to EP4 receptor	ChEMBL.	21208803
Ki (binding)	= 11 nM	Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA	ChEMBL.	21208803
Ki (binding)	= 17 nM	Binding affinity to EP4 receptor in presence of 10% HSA	ChEMBL.	21208803

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: CHEMBL1644019

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 1493230