TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 475.516 | Formula: C20H18FN5O4S2
H donors: 4 H acceptors: 6 LogP: 2.32 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CSc1nc(O)c(c(n1)NC(=O)C)NC(=O)c1cccs1)NCc1ccc(cc1)F
InChi: 1S/C20H18FN5O4S2/c1-11(27)23-17-16(24-18(29)14-3-2-8-31-14)19(30)26-20(25-17)32-10-15(28)22-9-12-4-6-13(21)7-5-12/h2-8H,9-10H2,1H3,(H,22,28)(H,24,29)(H2,23,25,26,27,30)
InChiKey: FBUXMBPZQPDFQH-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	K(lysine) acetyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	Get druggable targets OG5_127781	All targets in OG5_127781
Candida albicans	bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Theileria parva	histone acetyltransferase Gcn5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium berghei	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	Bromodomain containing protein, related	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	Get druggable targets OG5_127781	All targets in OG5_127781
Babesia bovis	histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus granulosus	histone acetyltransferase KAT2B	Get druggable targets OG5_127781	All targets in OG5_127781
Cryptosporidium hominis	histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Cryptosporidium parvum	GCN5 like acetylase + bromodomain	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium vivax	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium knowlesi	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Candida albicans	bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium falciparum	histone acetyltransferase GCN5	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium yoelii	histone acetyltransferase GCN5-related	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma japonicum	ko:K06062 p300/CBP-associated factor, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Entamoeba histolytica	acetyltransferase, GNAT family	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	hypothetical protein	Get druggable targets OG5_127781	All targets in OG5_127781
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	histone acetyltransferase KAT2B	Get druggable targets OG5_127781	All targets in OG5_127781
Brugia malayi	acetyltransferase, GNAT family protein	Get druggable targets OG5_127781	All targets in OG5_127781
Giardia lamblia	Histone acetyltransferase GCN5	Get druggable targets OG5_127781	All targets in OG5_127781
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	Get druggable targets OG5_127781	All targets in OG5_127781

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	geminin	0.0205	0.5225	0.533
Echinococcus granulosus	mothers against decapentaplegic 2	0.0012	0.0145	0.0147
Brugia malayi	hypothetical protein	0.0051	0.1174	0.1174
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0026	0.0528	0.0538
Loa Loa (eye worm)	Smad1	0.0026	0.0528	0.0528
Onchocerca volvulus		0.0035	0.0748	1
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0241	0.0246
Echinococcus multilocularis	geminin	0.0205	0.5225	0.533
Schistosoma mansoni	hypothetical protein	0.0015	0.0241	0.0246
Echinococcus granulosus	mothers against decapentaplegic 5	0.0026	0.0528	0.0538
Toxoplasma gondii	histone lysine methyltransferase SET1	0.007	0.1679	1
Loa Loa (eye worm)	RNA binding protein	0.0378	0.9804	0.9804
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.028	0.0286
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1174	0.1174
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0118	0.012
Echinococcus granulosus	cpg binding protein	0.0037	0.0801	0.0817
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0051	0.1191	0.1215
Plasmodium vivax	ataxin-2 like protein, putative	0.0051	0.1174	0.9812
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0012	0.0145	0.0147
Echinococcus multilocularis	smad	0.0026	0.0528	0.0538
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0017	0.028	0.028
Brugia malayi	RNA binding protein	0.0378	0.9804	0.9804
Brugia malayi	isocitrate dehydrogenase	0.0017	0.028	0.028
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1118	0.1118
Schistosoma mansoni	Smad4	0.0012	0.0145	0.0147
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.1174	1
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.0062	0.0063
Schistosoma mansoni	hypothetical protein	0.0015	0.0241	0.0246
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0017	0.028	0.0286
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1118	0.1118
Brugia malayi	MH1 domain containing protein	0.0015	0.0218	0.0218
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0241	0.0246
Echinococcus multilocularis	cpg binding protein	0.0037	0.0801	0.0817
Echinococcus granulosus	Smad4	0.0026	0.0528	0.0538
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0241	0.0241
Echinococcus granulosus	histone acetyltransferase KAT2B	0.017	0.4316	0.4402
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0017	0.028	0.0286
Brugia malayi	MH1 domain containing protein	0.0026	0.0528	0.0528
Brugia malayi	MH2 domain containing protein	0.0026	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0145	0.0145
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0241	0.0246
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.1174	1
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0012	0.0145	0.0147
Brugia malayi	MH1 domain containing protein	0.0026	0.0528	0.0528
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0051	0.1191	0.6512
Giardia lamblia	Histone acetyltransferase GCN5	0.0047	0.1078	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0062	0.0063
Schistosoma mansoni	tar DNA-binding protein	0.0378	0.9804	1
Schistosoma mansoni	cpg binding protein	0.0037	0.0801	0.0817
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0241	0.0241
Trypanosoma brucei	PAB1-binding protein , putative	0.0051	0.1174	1
Schistosoma mansoni	smad	0.0026	0.0528	0.0538
Loa Loa (eye worm)	MH2 domain-containing protein	0.0012	0.0145	0.0145
Brugia malayi	acetyltransferase, GNAT family protein	0.0175	0.4445	0.4445
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0051	0.1191	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0026	0.0528	0.0538
Brugia malayi	TAR-binding protein	0.0378	0.9804	0.9804
Brugia malayi	RNA recognition motif domain containing protein	0.0378	0.9804	0.9804
Schistosoma mansoni	smad1 5 8 and	0.0026	0.0528	0.0538
Brugia malayi	Smad1	0.0026	0.0528	0.0528
Schistosoma mansoni	smad1 5 8 and	0.0026	0.0528	0.0538
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1118	0.1118
Plasmodium falciparum	histone acetyltransferase GCN5	0.0047	0.1078	0.8928
Echinococcus granulosus	smad	0.0026	0.0528	0.0538
Schistosoma mansoni	cpg binding protein	0.0035	0.0748	0.0763
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0114	0.0114
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0241	0.0246
Schistosoma mansoni	tar DNA-binding protein	0.0378	0.9804	1
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0051	0.1191	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0051	0.1191	0.6512
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.1773	0.1808
Echinococcus multilocularis	tar DNA binding protein	0.0378	0.9804	1
Echinococcus granulosus	GPCR family 2	0.0015	0.0241	0.0246
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0051	0.1191	1
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0748	0.0748
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0241	0.0241
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0218	0.0218
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.0062	0.0063
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0175	0.4445	0.4534
Loa Loa (eye worm)	acetyltransferase	0.0175	0.4445	0.4445
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0023	0.0435	0.0444
Echinococcus multilocularis	isocitrate dehydrogenase	0.0017	0.028	0.0286
Schistosoma mansoni	hypothetical protein	0.0015	0.0241	0.0246
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0712	0.0712
Loa Loa (eye worm)	transcription factor SMAD2	0.0386	1	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0017	0.028	0.0286
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0748	0.0748
Brugia malayi	mothers against decapentaplegic homolog 3	0.0012	0.0145	0.0145
Schistosoma mansoni	tar DNA-binding protein	0.0378	0.9804	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0012	0.0145	0.0145
Loa Loa (eye worm)	MH2 domain-containing protein	0.0386	1	1
Brugia malayi	MH2 domain containing protein	0.0012	0.0145	0.0145
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.028	0.0286
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0175	0.4445	0.4534
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0241	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0712	0.0712
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0118	0.012
Schistosoma mansoni	hypothetical protein	0.0023	0.0435	0.0444
Schistosoma mansoni	smad1 5 8 and	0.0026	0.0528	0.0538
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0118	0.0118
Loa Loa (eye worm)	TAR-binding protein	0.0378	0.9804	0.9804
Echinococcus granulosus	tar DNA binding protein	0.0378	0.9804	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.1174	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.028	0.0286
Schistosoma mansoni	smad	0.0012	0.0145	0.0147
Schistosoma mansoni	Smad4	0.0012	0.0145	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1118	0.1118
Schistosoma mansoni	cpg binding protein	0.0037	0.0801	0.0817
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0023	0.0435	0.0444
Schistosoma mansoni	tar DNA-binding protein	0.0378	0.9804	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0241	0.0246
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0378	0.9804	0.9804
Brugia malayi	Isocitrate dehydrogenase	0.0017	0.028	0.028
Leishmania major	hypothetical protein, conserved	0.0051	0.1174	1
Brugia malayi	hypothetical protein	0.0033	0.0699	0.0699
Toxoplasma gondii	LsmAD domain-containing protein	0.0051	0.1174	0.6389
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0026	0.0528	0.0538
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0062	0.0063
Loa Loa (eye worm)	nuclear factor I	0.0015	0.0218	0.0218
Loa Loa (eye worm)	MH1 domain-containing protein	0.0026	0.0528	0.0528
Loa Loa (eye worm)	MH2 domain-containing protein	0.0026	0.0528	0.0528
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0241	0.0241
Schistosoma mansoni	hypothetical protein	0.0205	0.5225	0.533
Schistosoma mansoni	Smad4	0.0026	0.0528	0.0538
Schistosoma mansoni	hypothetical protein	0.0033	0.0712	0.0726
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0062	0.0063
Brugia malayi	MH2 domain containing protein	0.0026	0.0528	0.0528
Schistosoma mansoni	hypothetical protein	0.0205	0.5225	0.533
Schistosoma mansoni	tar DNA-binding protein	0.0378	0.9804	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.0047	0.1078	0.5
Echinococcus multilocularis	Smad4	0.0026	0.0528	0.0538
Echinococcus granulosus	mothers against decapentaplegic 6	0.0012	0.0145	0.0147
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.1174	1
Brugia malayi	MH1 domain containing protein	0.0015	0.0218	0.0218
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0026	0.0528	0.0538
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0017	0.028	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7943 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]	ChEMBL.	No reference
Potency (functional)	6.5131 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)	= 10 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	30.1313 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	35.4813 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638]	ChEMBL.	No reference

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: CHEMBL1609688

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 1457987