TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 587.646 | Formula: C25H26FN7O5S2
H donors: 2 H acceptors: 9 LogP: 2.34 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Fc1ccc(cc1)Cn1nnc2c1nc(nc2O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)NC1CC1
InChi: 1S/C25H26FN7O5S2/c26-18-3-1-16(2-4-18)15-33-24-22(29-31-33)25(34)28-23(27-24)17-11-13-32(14-12-17)40(37,38)21-9-7-20(8-10-21)39(35,36)30-19-5-6-19/h1-4,7-10,17,19,30H,5-6,11-15H2,(H,27,28,34)
InChiKey: KOVBZTPCIRBOOA-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	perilipin 1	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	sphingomyelin phosphodiesterase 1, acid lysosomal	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Candida albicans	one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940)	Get druggable targets OG5_128629	All targets in OG5_128629
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	Get druggable targets OG5_128629	All targets in OG5_128629
Candida albicans	one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940)	Get druggable targets OG5_128629	All targets in OG5_128629
Candida albicans	one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940)	Get druggable targets OG5_128629	All targets in OG5_128629
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	Get druggable targets OG5_128629	All targets in OG5_128629
Candida albicans	one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940)	Get druggable targets OG5_128629	All targets in OG5_128629
Candida albicans	one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940)	Get druggable targets OG5_128629	All targets in OG5_128629
Candida albicans	one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940)	Get druggable targets OG5_128629	All targets in OG5_128629
Candida albicans	one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940)	Get druggable targets OG5_128629	All targets in OG5_128629
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128629	All targets in OG5_128629
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Candida albicans	one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940)	Get druggable targets OG5_128629	All targets in OG5_128629

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
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
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0059	0.2634	0.5
Schistosoma mansoni	hypothetical protein	0.0035	0.1442	0.1413
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0018	0.0551	0.052
Echinococcus multilocularis	geminin	0.0205	1	1
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0018	0.0551	0.052
Echinococcus multilocularis	zinc finger protein	0.0022	0.0769	0.0738
Schistosoma mansoni	smad1 5 8 and	0.001	0.0155	0.0123
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0155	0.0123
Schistosoma mansoni	hypothetical protein	0.0016	0.0484	0.0453
Loa Loa (eye worm)	hypothetical protein	0.004	0.1666	0.226
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.142	0.1391
Schistosoma mansoni	bromodomain containing protein	0.0067	0.3055	0.3032
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.6945	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.2267	0.311
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.142	0.1391
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0125	0.0092
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1897	0.1871
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0021	0.0738	0.0708
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0484	0.0453
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0018	0.0584	0.0553
Trypanosoma brucei	ISWI complex protein	0.0016	0.0459	0.5
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0155	0.0123
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Schistosoma mansoni	smad1 5 8 and	0.001	0.0155	0.0123
Brugia malayi	Bromodomain containing protein	0.004	0.1662	0.222
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0484	0.0527
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0155	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0073	0.3358	0.4742
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1897	0.1871
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.1897	0.2566
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1897	0.1871
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0484	0.0453
Brugia malayi	MH2 domain containing protein	0.0144	0.6945	1
Leishmania major	hypothetical protein, conserved	0.0016	0.0459	0.5
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0025	0.0924	0.0894
Brugia malayi	CXXC zinc finger family protein	0.003	0.1164	0.1485
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.2851	0.2827
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Onchocerca volvulus		0.003	0.1164	0.5
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0155	0.0123
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2267	0.3141
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.142	0.1391
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.2267	0.3141
Echinococcus granulosus	Smad4	0.001	0.0155	0.0123
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0035	0.142	0.1391
Loa Loa (eye worm)	hypothetical protein	0.0042	0.179	0.2442
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0125	0.0092
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.0551	0.052
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0484	0.0453
Loa Loa (eye worm)	bromodomain containing protein	0.0018	0.0583	0.0672
Echinococcus multilocularis	smad	0.001	0.0155	0.0123
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1897	0.1871
Trypanosoma cruzi	ISWI complex protein	0.0016	0.0459	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0484	0.0527
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.1539	0.1511
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0063	0.2868	0.2844
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Schistosoma mansoni	zinc finger protein	0.0016	0.0459	0.0428
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1897	0.1871
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0155	0.0045
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.01	0.4699	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0484	0.0453
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0738	0.09
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1442	0.1931
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0584	0.0674
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1897	0.1871
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.1897	0.2599
Schistosoma mansoni	cpg binding protein	0.0033	0.135	0.1321
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Brugia malayi	PHD-finger family protein	0.0027	0.1048	0.1314
Echinococcus multilocularis	Smad4	0.001	0.0155	0.0123
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0063	0.2868	0.2844
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0584	0.0553
Schistosoma mansoni	cpg binding protein	0.0033	0.135	0.1321
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0219	0.0093
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0484	0.0453
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.2267	0.311
Loa Loa (eye worm)	hypothetical protein	0.01	0.4699	0.6707
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1976	0.2714
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0924	0.0894
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0484	0.0484
Schistosoma mansoni	cpg binding protein	0.003	0.1164	0.1135
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Schistosoma mansoni	zinc finger protein	0.0022	0.0769	0.0738
Schistosoma mansoni	smad1 5 8 and	0.001	0.0155	0.0123
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.1539	0.1511
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.1442	0.1894
Trichomonas vaginalis	helicase, putative	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0484	0.0453
Echinococcus granulosus	fetal alzheimer antigen falz	0.0025	0.0924	0.0894
Echinococcus granulosus	zinc finger protein	0.0022	0.0769	0.0738
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0484	0.0484
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0155	0.0123
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0155	0.0123
Echinococcus granulosus	GPCR family 2	0.0016	0.0484	0.0453
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Loa Loa (eye worm)	Smad1	0.001	0.0155	0.0045
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.0551	0.052
Trypanosoma cruzi	ISWI complex protein	0.0016	0.0459	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.1164	0.1524
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.01	0.4699	1
Schistosoma mansoni	smad	0.001	0.0155	0.0123
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1897	0.1871
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Echinococcus granulosus	smad	0.001	0.0155	0.0123
Echinococcus granulosus	histone lysine methyltransferase setb	0.0018	0.0584	0.0553
Brugia malayi	hypothetical protein	0.0035	0.142	0.1862
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0484	0.0453
Schistosoma mansoni	hypothetical protein	0.0016	0.0459	0.0428
Schistosoma mansoni	Smad4	0.001	0.0155	0.0123
Echinococcus granulosus	cpg binding protein	0.0033	0.135	0.1321
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0584	0.0553
Echinococcus multilocularis	cpg binding protein	0.0033	0.135	0.1321
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.6945	1
Brugia malayi	Bromodomain containing protein	0.0079	0.3668	0.5174
Schistosoma mansoni	hypothetical protein	0.0016	0.0484	0.0453

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	3.563 uM	PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	39.816 uM	PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.2311 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)	5.2213 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 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)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	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: CHEMBL1351317

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 1241527