TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.894 | Formula: C15H15ClFN5OS2
H donors: 3 H acceptors: 4 LogP: 3.78 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H](Nc1nc(SCc2cccc(c2F)Cl)nc2c1sc(n2)N)C
InChi: 1S/C15H15ClFN5OS2/c1-7(5-23)19-12-11-13(20-14(18)25-11)22-15(21-12)24-6-8-3-2-4-9(16)10(8)17/h2-4,7,23H,5-6H2,1H3,(H3,18,19,20,21,22)/t7-/m1/s1
InChiKey: FQIAAOXQRBGGTL-SSDOTTSWSA-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-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	Calcium binding EGF domain containing protein	0.0032	0.1279	0.1787
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Echinococcus granulosus	delta-like protein 1	0.0032	0.1279	0.1279
Toxoplasma gondii	HEAT repeat-containing protein	0.0021	0.0773	0.6047
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Echinococcus granulosus	neurogenic locus protein delta	0.0032	0.1279	0.1279
Toxoplasma gondii	EGF family domain-containing protein	0.0032	0.1279	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Entamoeba histolytica	Ran family GTPase	0.0016	0.0521	0.8795
Brugia malayi	hypothetical protein	0.0163	0.7154	1
Schistosoma mansoni	notch	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Loa Loa (eye worm)	animal heme peroxidase	0.0163	0.7154	0.7154
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Schistosoma mansoni	hypothetical protein	0.0226	1	1
Echinococcus granulosus	fibropellin Ia	0.0032	0.1279	0.1279
Schistosoma mansoni	hypothetical protein	0.0032	0.1279	0.1279
Schistosoma mansoni	hypothetical protein	0.0032	0.1279	0.1279
Echinococcus granulosus	growth factor receptor bound protein 2	0.0031	0.1218	0.1218
Echinococcus multilocularis	snurportin 1	0.0226	1	1
Schistosoma mansoni	notch	0.0032	0.1279	0.1279
Echinococcus granulosus	protein jagged 1	0.0032	0.1279	0.1279
Brugia malayi	Calcium binding EGF domain containing protein	0.0032	0.1279	0.1787
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0016	0.0521	0.0521
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0031	0.1218	0.1218
Brugia malayi	EGF-like domain containing protein	0.0032	0.1279	0.1787
Plasmodium falciparum	importin beta, putative	0.0021	0.0773	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0032	0.1279	0.1787
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0773	0.0773
Schistosoma mansoni	peroxidasin	0.0163	0.7154	0.7154
Brugia malayi	EGF-like domain containing protein	0.0032	0.1279	0.1787
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0032	0.1279	0.1279
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0226	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Onchocerca volvulus	Peroxidasin homolog	0.0163	0.7154	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Echinococcus multilocularis	peroxidasin	0.0163	0.7154	0.7154
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0017	0.0593	1
Brugia malayi	EGF-like domain containing protein	0.0032	0.1279	0.1787
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Entamoeba histolytica	hypothetical protein	0.0017	0.0593	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0016	0.0521	0.0521
Schistosoma mansoni	hypothetical protein	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Echinococcus multilocularis	neurogenic locus protein delta	0.0032	0.1279	0.1279
Brugia malayi	EGF-like domain containing protein	0.0032	0.1279	0.1787
Echinococcus multilocularis	protein jagged 1	0.0032	0.1279	0.1279
Schistosoma mansoni	cell polarity protein	0.0032	0.1279	0.1279
Brugia malayi	Animal haem peroxidase family protein	0.0163	0.7154	1
Schistosoma mansoni	notch	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Brugia malayi	EGF-like domain containing protein	0.0032	0.1279	0.1787
Loa Loa (eye worm)	notch protein	0.0032	0.1279	0.1279
Schistosoma mansoni	growth factor receptor-bound protein	0.0031	0.1218	0.1218
Trichomonas vaginalis	importin beta-1, putative	0.0017	0.0593	1
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0016	0.0521	0.0521
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Echinococcus multilocularis	protein jagged 1	0.0032	0.1279	0.1279
Onchocerca volvulus		0.0163	0.7154	1
Schistosoma mansoni	ran	0.0016	0.0521	0.0521
Schistosoma mansoni	laminin gamma-3 chain	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Brugia malayi	Sex muscle abnormal protein 5	0.0031	0.1218	0.1702
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Onchocerca volvulus	Dual oxidase homolog	0.0163	0.7154	1
Schistosoma mansoni	ran	0.0016	0.0521	0.0521
Echinococcus granulosus	protein jagged 2	0.0032	0.1279	0.1279
Echinococcus granulosus	slit 2 protein	0.0032	0.1279	0.1279
Echinococcus multilocularis	neural cadherin	0.0032	0.1279	0.1279
Brugia malayi	Muscle positioning protein 4	0.0032	0.1279	0.1787
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Loa Loa (eye worm)	animal heme peroxidase	0.0163	0.7154	0.7154
Schistosoma mansoni	hypothetical protein	0.0032	0.1279	0.1279
Schistosoma mansoni	peroxidasin	0.0163	0.7154	0.7154
Schistosoma mansoni	notch	0.0032	0.1279	0.1279
Brugia malayi	RNA, U transporter 1	0.006	0.2531	0.3538
Brugia malayi	Blistered cuticle protein 3	0.0163	0.7154	1
Echinococcus granulosus	protein jagged 2	0.0032	0.1279	0.1279
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0016	0.0521	0.6744
Brugia malayi	EGF-like domain containing protein	0.0032	0.1279	0.1787
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0031	0.1218	0.1218
Onchocerca volvulus	Peroxidase homolog	0.0163	0.7154	1
Brugia malayi	Cadherin domain containing protein	0.0032	0.1279	0.1787
Brugia malayi	Importin beta-1 subunit	0.0021	0.0773	0.1081
Schistosoma mansoni	notch	0.0032	0.1279	0.1279
Schistosoma mansoni	hypothetical protein	0.0032	0.1279	0.1279
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0016	0.0521	0.6744
Trypanosoma brucei	importin beta-1 subunit, putative	0.0021	0.0773	1
Onchocerca volvulus	Peroxidasin homolog	0.0163	0.7154	1
Brugia malayi	Cadherin domain containing protein	0.0032	0.1279	0.1787
Echinococcus multilocularis	slit 2 protein	0.0032	0.1279	0.1279
Echinococcus granulosus	peroxidasin	0.0163	0.7154	0.7154
Schistosoma mansoni	notch	0.0032	0.1279	0.1279
Brugia malayi	Animal haem peroxidase family protein	0.0163	0.7154	1
Echinococcus granulosus	neurogenic locus notch protein 4	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Onchocerca volvulus	Chorion peroxidase homolog	0.0163	0.7154	1
Schistosoma mansoni	hypothetical protein	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Brugia malayi	Animal haem peroxidase family protein	0.0163	0.7154	1
Plasmodium vivax	importin-beta 2, putative	0.0021	0.0773	1
Brugia malayi	Peroxidasin	0.0163	0.7154	1
Trichomonas vaginalis	ran, putative	0.0016	0.0521	0.8795
Echinococcus granulosus	protein jagged 1	0.0032	0.1279	0.1279
Loa Loa (eye worm)	animal heme peroxidase	0.0163	0.7154	0.7154
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Trypanosoma brucei	importin beta-1 subunit, putative	0.0021	0.0773	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Brugia malayi	Delta serrate ligand family protein	0.0032	0.1279	0.1787
Schistosoma mansoni	hypothetical protein	0.0032	0.1279	0.1279
Echinococcus multilocularis	notch	0.0032	0.1279	0.1279
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0016	0.0521	0.6744
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Echinococcus multilocularis	neurogenic locus notch protein	0.0032	0.1279	0.1279
Echinococcus granulosus	importin subunit beta 1	0.0021	0.0773	0.0773
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0017	0.0593	1
Onchocerca volvulus		0.0163	0.7154	1
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0016	0.0521	0.4078
Brugia malayi	GCC2 and GCC3 family protein	0.0032	0.1279	0.1787
Echinococcus granulosus	neurogenic locus notch protein	0.0032	0.1279	0.1279
Echinococcus granulosus	neurogenic locus notch protein	0.0032	0.1279	0.1279
Loa Loa (eye worm)	blistered cuticle protein 3	0.0163	0.7154	0.7154
Onchocerca volvulus		0.0163	0.7154	1
Loa Loa (eye worm)	Notch2	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Onchocerca volvulus	Peroxidase homolog	0.0163	0.7154	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0016	0.0521	0.0729
Leishmania major	importin beta-1 subunit, putative	0.0017	0.0593	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Leishmania major	GTP-binding protein, putative	0.0016	0.0521	0.8795
Echinococcus multilocularis	neurogenic locus notch protein	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Loa Loa (eye worm)	animal heme peroxidase	0.0163	0.7154	0.7154
Echinococcus multilocularis	importin subunit beta 1	0.0021	0.0773	0.0773
Schistosoma mansoni	importin beta-1	0.0021	0.0773	0.0773
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Schistosoma mansoni	slit	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Brugia malayi	EGF-like domain containing protein	0.0032	0.1279	0.1787
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0163	0.7154	0.7154
Brugia malayi	Calcium binding EGF domain containing protein	0.0032	0.1279	0.1787
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0017	0.0593	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0032	0.1279	0.1279
Echinococcus multilocularis	protein jagged 2	0.0032	0.1279	0.1279
Echinococcus granulosus	neural cadherin	0.0032	0.1279	0.1279
Brugia malayi	Animal haem peroxidase family protein	0.0163	0.7154	1
Brugia malayi	notch-like transmembrane receptor	0.0032	0.1279	0.1787
Schistosoma mansoni	septate junction protein	0.0032	0.1279	0.1279
Schistosoma mansoni	growth factor receptor-bound protein	0.0031	0.1218	0.1218
Brugia malayi	Animal haem peroxidase family protein	0.0163	0.7154	1
Giardia lamblia	High cysteine protein	0.0032	0.1279	1
Echinococcus multilocularis	fibropellin Ia	0.0032	0.1279	0.1279
Echinococcus granulosus	notch	0.0032	0.1279	0.1279

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= -8.4	Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA	ChEMBL.	17382543
IC50 (binding)	= 3 nM	Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay	ChEMBL.	18240390
IC50 (binding)	= 3 nM	Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay	ChEMBL.	18240390
Log IC50 (binding)	= 8.4	Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA	ChEMBL.	17382543

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: CHEMBL429791

Bibliographic References

2 literature references were 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 440462