TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 397.961 | Formula: C23H24ClNOS
H donors: 0 H acceptors: 1 LogP: 6.79 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)CCN(C(=O)c1csc2c1cccc2)C1CCCCC1
InChi: 1S/C23H24ClNOS/c24-18-12-10-17(11-13-18)14-15-25(19-6-2-1-3-7-19)23(26)21-16-27-22-9-5-4-8-20(21)22/h4-5,8-13,16,19H,1-3,6-7,14-15H2
InChiKey: VNRUWTLGILRVDN-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	complement component 5a receptor 1	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	G-protein coupled receptor, putative	complement component 5a receptor 1	350 aa	293 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	protein kinase C3,putative	0.0153	0.0145	0.0062
Echinococcus multilocularis	unc 13 (munc13)	0.0173	0.0359	0.0265
Schistosoma mansoni	serine/threonine kinase	0.0209	0.0751	0.066
Entamoeba histolytica	hypothetical protein	0.0148	0.0097	0.1296
Brugia malayi	Protein kinase domain containing protein	0.0209	0.0751	0.0847
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0209	0.0751	0.066
Schistosoma mansoni	unc-13 (munc13)	0.0173	0.0359	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0691	0.5882	0.7808
Schistosoma mansoni	serine/threonine protein kinase	0.0209	0.0751	0.066
Entamoeba histolytica	protein kinase, putative	0.0209	0.0751	1
Onchocerca volvulus		0.0173	0.0359	0.0623
Echinococcus granulosus	Rac GTPase activating protein 1	0.0148	0.0097	0.0097
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0153	0.0145	0.0062
Echinococcus granulosus	serine:threonine protein kinase N2	0.0209	0.0751	0.0751
Schistosoma mansoni	serine/threonine protein kinase	0.0517	0.4023	0.3965
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.1078	1	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0209	0.0751	0.0847
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0148	0.0097	0.0097
Brugia malayi	Protein kinase c protein 2	0.0873	0.7817	1
Schistosoma mansoni	serine/threonine protein kinase	0.0209	0.0751	0.066
Trichomonas vaginalis	AGC family protein kinase	0.0209	0.0751	1
Trichomonas vaginalis	AGC family protein kinase	0.0209	0.0751	1
Brugia malayi	Protein kinase domain containing protein	0.0209	0.0751	0.0847
Echinococcus granulosus	protein kinase c eta type	0.0148	0.0097	0.0097
Entamoeba histolytica	protein kinase, putative	0.0209	0.0751	1
Brugia malayi	Protein kinase domain containing protein	0.0209	0.0751	0.0847
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0209	0.0751	0.0882
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0695	0.5929	0.5889
Trichomonas vaginalis	AGC family protein kinase	0.0209	0.0751	1
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0209	0.0751	0.066
Entamoeba histolytica	diacylglycerol kinase, putative	0.0148	0.0097	0.1296
Schistosoma mansoni	protein kinase C	0.0173	0.0359	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0543	0.4304	0.5678
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0209	0.0751	0.0882
Brugia malayi	C1-like domain containing protein	0.0153	0.0145	0.0062
Trichomonas vaginalis	AGC family protein kinase	0.0209	0.0751	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0725	0.6239	0.8289
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0209	0.0751	0.066
Brugia malayi	Hr1 repeat family protein	0.0209	0.0751	0.0847
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0209	0.0751	0.0882
Echinococcus multilocularis	protein kinase c iota type	0.0358	0.2329	0.2254
Schistosoma mansoni	serine/threonine protein kinase	0.1078	1	1
Brugia malayi	protein kinase C II.	0.0517	0.4023	0.5086
Loa Loa (eye worm)	hypothetical protein	0.0695	0.5929	0.787
Echinococcus multilocularis	protein kinase c epsilon type	0.0517	0.4023	0.3965
Entamoeba histolytica	diacylglycerol kinase, putative	0.0148	0.0097	0.1296
Onchocerca volvulus		0.0543	0.4304	1
Toxoplasma gondii	AGC kinase	0.0209	0.0751	1
Trichomonas vaginalis	AGC family protein kinase	0.0209	0.0751	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0209	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0752	0.6536	0.869
Entamoeba histolytica	protein kinase, putative	0.0209	0.0751	1
Schistosoma mansoni	serine/threonine protein kinase	0.0153	0.0145	0.0049
Schistosoma mansoni	unc-13 (munc13)	0.0173	0.0359	0.0265
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0517	0.4023	0.5299
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0153	0.0145	0.0049
Trichomonas vaginalis	AGC family protein kinase	0.0209	0.0751	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0209	0.0751	0.0751
Echinococcus granulosus	myotubularin protein 13	0.0148	0.0097	0.0097
Schistosoma mansoni	atypical protein kinase C	0.0358	0.2329	0.2254
Brugia malayi	Protein kinase domain containing protein	0.0153	0.0145	0.0062
Echinococcus granulosus	protein kinase c epsilon type	0.0517	0.4023	0.4023
Trichomonas vaginalis	AGC family protein kinase	0.0209	0.0751	1
Schistosoma mansoni	serine/threonine protein kinase	0.0209	0.0751	0.066
Schistosoma mansoni	serine/threonine protein kinase	0.0153	0.0145	0.0049
Echinococcus granulosus	RNA directed DNA polymerase	0.0695	0.5929	0.5929
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0173	0.0359	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0543	0.4304	0.5678
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0209	0.0751	0.0882
Echinococcus granulosus	unc 13 munc13	0.0173	0.0359	0.0359
Echinococcus granulosus	raf serine:threonine protein kinase	0.0148	0.0097	0.0097
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0209	0.0751	0.5
Entamoeba histolytica	protein kinase, putative	0.0209	0.0751	1
Loa Loa (eye worm)	hypothetical protein	0.0844	0.7506	1
Schistosoma mansoni	protein kinase C mu	0.0153	0.0145	0.0049
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0357	0.2326	0.2251
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0359	0.0354
Schistosoma mansoni	serine/threonine protein kinase	0.0209	0.0751	0.066
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0209	0.0751	0.0882
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0153	0.0145	0.0065
Echinococcus granulosus	Diacylglycerol kinase theta	0.0148	0.0097	0.0097
Trichomonas vaginalis	AGC family protein kinase	0.0209	0.0751	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0209	0.0751	0.0882
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0153	0.0145	0.0065
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0153	0.0145	0.0145
Trichomonas vaginalis	AGC family protein kinase	0.0209	0.0751	1
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0209	0.0751	0.0751
Echinococcus multilocularis	serine threonine protein kinase	0.0929	0.8422	0.8407
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0209	0.0751	0.066
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0344	0.2183	0.2107
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0173	0.0359	0.0265
Schistosoma mansoni	serine/threonine protein kinase	0.1078	1	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0695	0.5929	0.5889
Echinococcus granulosus	protein kinase C gamma type	0.0929	0.8422	0.8422
Trichomonas vaginalis	AGC family protein kinase	0.0209	0.0751	1
Echinococcus granulosus	protein kinase c iota type	0.0358	0.2329	0.2329
Echinococcus granulosus	NDR protein kinase	0.0209	0.0751	0.0751
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0209	0.0751	0.0882
Trichomonas vaginalis	AGC family protein kinase	0.0209	0.0751	1
Echinococcus granulosus	N chimaerin	0.0148	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0543	0.4304	0.5678
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0209	0.0751	0.066

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 175 nM	Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells	ChEMBL.	18809326

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: CHEMBL485769

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 993116