TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 465.901 | Formula: C21H18ClF2N3O3S
H donors: 2 H acceptors: 3 LogP: 4.18 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCN(C(=O)CNC(=O)c1sc2c(c1Cl)cccc2)CC(=O)Nc1c(F)cccc1F
InChi: 1S/C21H18ClF2N3O3S/c1-2-27(11-16(28)26-19-13(23)7-5-8-14(19)24)17(29)10-25-21(30)20-18(22)12-6-3-4-9-15(12)31-20/h3-9H,2,10-11H2,1H3,(H,25,30)(H,26,28)
InChiKey: LIUUUCCOBCDDJB-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	breast cancer 1, early onset	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0119	1
Toxoplasma gondii	exonuclease III APE	0.002	0.0119	0.0123
Schistosoma mansoni	hypothetical protein	0.002	0.012	0.198
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0521	0.9208
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0119	0.0674
Toxoplasma gondii	pantoate-beta-alanine ligase	0.0698	0.7924	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.0295	0.0295
Trypanosoma cruzi	ISWI complex protein	0.0015	0.0059	0.3854
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0119	1
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0119	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0017	0.0079	0.0079
Brugia malayi	hypothetical protein	0.0164	0.177	1
Mycobacterium tuberculosis	Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme)	0.0698	0.7924	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.0566	0.0566
Brugia malayi	PHD-finger family protein	0.0025	0.0169	0.0955
Echinococcus multilocularis	nibrin	0.0012	0.0022	0.0022
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0119	0.2106
Schistosoma mansoni	ap endonuclease	0.002	0.0119	0.1965
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.0012	0.0022	0.0122
Brugia malayi	hypothetical protein	0.0012	0.0022	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0022	0.0122
Onchocerca volvulus		0.0164	0.177	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.0295	0.5207
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0022	0.0122
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0086	0.0488
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0119	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0022	0.0122
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0079	0.1306
Schistosoma mansoni	hypothetical protein	0.0015	0.0059	0.0976
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0142	0.2339
Schistosoma mansoni	DNA ligase IV	0.0012	0.0022	0.0357
Schistosoma mansoni	bromodomain containing protein	0.0063	0.0607	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0142	0.0142
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0017	0.0079	0.1401
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0022	0.0122
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0521	0.2946
Schistosoma mansoni	topbp1	0.0012	0.0022	0.0357
Chlamydia trachomatis	DNA ligase	0.0012	0.0022	0.5
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.0119	0.0123
Echinococcus multilocularis	replication factor c subunit 1	0.0012	0.0022	0.0022
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0521	0.8588
Toxoplasma gondii	ATPase, AAA family protein	0.0012	0.0022	0.00000043885
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0521	0.2946
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0079	0.0448
Brugia malayi	topoisomerase	0.0012	0.0022	0.0122
Brugia malayi	Bromodomain containing protein	0.0038	0.0322	0.1818
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0079	0.1306
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0521	0.0521
Schistosoma mansoni	chromosome transmission fidelity factor	0.0012	0.0022	0.0357
Brugia malayi	Pax transcription activation domain interacting protein	0.0012	0.0022	0.0122
Schistosoma mansoni	zinc finger protein	0.0015	0.0059	0.0976
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0022	0.0122
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0119	1
Brugia malayi	Bromodomain containing protein	0.0074	0.0741	0.4186
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0017	0.0079	0.0079
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0119	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.0566	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0521	0.0521
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0323	0.1823
Loa Loa (eye worm)	hypothetical protein	0.004	0.035	0.1976
Mycobacterium ulcerans	pantoate--beta-alanine ligase	0.0698	0.7924	1
Brugia malayi	hypothetical protein	0.0012	0.0022	0.0122
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0119	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0119	1
Brugia malayi	DKFZp564C0469 protein	0.0012	0.0022	0.0122
Loa Loa (eye worm)	hypothetical protein	0.007	0.0692	0.391
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0119	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0521	0.8588
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0119	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0119	0.0119
Trypanosoma cruzi	ISWI complex protein	0.0015	0.0059	0.3854
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0521	0.9208
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0142	0.2508
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.012	0.0679
Schistosoma mansoni	ap endonuclease	0.002	0.0119	0.1965
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0119	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0079	0.1306
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0371	0.2099
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0119	1
Schistosoma mansoni	topbp1	0.0012	0.0022	0.0357
Onchocerca volvulus		0.0012	0.0022	0.0122
Echinococcus granulosus	zinc finger protein	0.0019	0.0108	0.1909
Loa Loa (eye worm)	hypothetical protein	0.0164	0.177	1
Schistosoma mansoni	zinc finger protein	0.0019	0.0108	0.1781
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0079	0.1306
Mycobacterium leprae	Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme)	0.0698	0.7924	1
Echinococcus multilocularis	zinc finger protein	0.0019	0.0108	0.0108
Echinococcus granulosus	nibrin	0.0012	0.0022	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0022	0.0122
Echinococcus granulosus	histone lysine methyltransferase setb	0.0017	0.0079	0.1401
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0521	0.8588
Trypanosoma brucei	ISWI complex protein	0.0015	0.0059	0.3854
Echinococcus granulosus	replication factor c subunit 1	0.0012	0.0022	0.0383
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0119	0.0674

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	25.929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1526842

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1392157