TDR Targets

Basic information

Technical information

TDR Targets ID: 1276244
Name: 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-met hyl-1H-indol-3-yl)ethane-1,2-dione
MW: 381.855 | Formula: C21H20ClN3O2
H donors: 1 H acceptors: 2 LogP: 4.01 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)C(=O)c1c(C)[nH]c2c1cccc2
InChi: 1S/C21H20ClN3O2/c1-14-19(17-7-2-3-8-18(17)23-14)20(26)21(27)25-11-9-24(10-12-25)16-6-4-5-15(22)13-16/h2-8,13,23H,9-12H2,1H3
InChiKey: GBPXMBZRMHNOHE-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

1-[4-(3-chlorophenyl)-1-piperazinyl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
ZINC04062346

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	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
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 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
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
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
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
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 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2631	0.375
Brugia malayi	RNA binding protein	0.0064	0.2835	0.4047
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1659	0.24
Schistosoma mansoni	hypothetical protein	0.0019	0.0532	0.0474
Schistosoma mansoni	bromodomain containing protein	0.0063	0.2776	0.2732
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2378	0.2378
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0532	0.0769
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.1113	0.5
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0758	0.0758
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2378	0.2331
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0061	0.0061
Echinococcus multilocularis	geminin	0.0205	1	1
Brugia malayi	hypothetical protein	0.003	0.1113	0.1535
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1461	0.2113
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.2835	0.4099
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0758	0.0758
Loa Loa (eye worm)	hypothetical protein	0.006	0.2631	0.3805
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.2835	0.4099
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.134	0.134
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0061	0.0088
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0983	0.1421
Echinococcus multilocularis	smad	0.001	0.0061	0.0061
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.1113	0.5
Schistosoma mansoni	hypothetical protein	0.0041	0.1659	0.1608
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0405	0.0346
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.1113	1
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0983	0.1345
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2835	0.2791
Brugia malayi	PHD-finger family protein	0.0026	0.0875	0.1188
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0532	0.0769
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.6915	1
Loa Loa (eye worm)	Smad1	0.001	0.0061	0.0088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2378	0.2331
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.1113	1
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0532	0.0532
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0017	0.0405	0.0405
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2835	0.2791
Schistosoma mansoni	hypothetical protein	0.0014	0.0256	0.0197
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0532	0.0532
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0436	0.0377
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0435	0.0629
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2835	0.2791
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2631	0.375
Echinococcus granulosus	smad	0.001	0.0061	0.0061
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2378	0.2378
Schistosoma mansoni	hypothetical protein	0.0019	0.0532	0.0474
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0758	0.0701
Schistosoma mansoni	hypothetical protein	0.002	0.0582	0.0524
Loa Loa (eye worm)	hypothetical protein	0.003	0.1113	0.1609
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0436	0.063
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0582	0.0842
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1659	0.2332
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0532	0.0687
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.2378	0.3439
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0061	0.0088
Echinococcus granulosus	Smad4	0.001	0.0061	0.0061
Echinococcus multilocularis	Smad4	0.001	0.0061	0.0061
Schistosoma mansoni	hypothetical protein	0.0019	0.0532	0.0474
Loa Loa (eye worm)	hypothetical protein	0.004	0.1578	0.2282
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0061	0.0061
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2631	0.3805
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2378	0.2378
Echinococcus granulosus	GPCR family 2	0.0019	0.0532	0.0532
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2378	0.2378
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0532	0.0532
Echinococcus granulosus	zinc finger protein	0.0021	0.0611	0.0611
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.1113	0.5
Schistosoma mansoni	zinc finger protein	0.0015	0.0318	0.0258
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2378	0.2331
Onchocerca volvulus		0.0028	0.0983	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0532	0.0532
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0405	0.0346
Brugia malayi	Bromodomain containing protein	0.0037	0.1457	0.2037
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.2373	1
Brugia malayi	MH2 domain containing protein	0.0144	0.6915	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.2578	0.2533
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2835	0.2791
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0089	0.0041
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0061	0.0061
Schistosoma mansoni	cpg binding protein	0.0031	0.1159	0.1104
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2835	0.2791
Loa Loa (eye worm)	RNA binding protein	0.0064	0.2835	0.4099
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0014	0.0256	0.0256
Schistosoma mansoni	zinc finger protein	0.0021	0.0611	0.0553
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.6915	1
Schistosoma mansoni	cpg binding protein	0.0028	0.0983	0.0927
Loa Loa (eye worm)	hypothetical protein	0.0069	0.3064	0.4431
Leishmania major	hypothetical protein, conserved	0.003	0.1113	1
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Echinococcus multilocularis	zinc finger protein	0.0021	0.0611	0.0611
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.1113	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.134	0.134
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0061	0.0061
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.2378	0.338
Schistosoma mansoni	hypothetical protein	0.0019	0.0532	0.0474
Echinococcus granulosus	cpg binding protein	0.0031	0.1159	0.1159
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0017	0.0405	0.0405
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.006	0.2599	0.2599
Schistosoma mansoni	hypothetical protein	0.0015	0.0318	0.0258
Brugia malayi	Bromodomain containing protein	0.0074	0.3357	0.4809
Echinococcus multilocularis	cpg binding protein	0.0031	0.1159	0.1159
Echinococcus granulosus	tar DNA binding protein	0.0064	0.2835	0.2835
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0436	0.0377
Echinococcus granulosus	histone lysine methyltransferase setb	0.0017	0.0436	0.0436
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.2835	0.2835
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0014	0.0256	0.0256
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0532	0.0532
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.006	0.2599	0.2599
Brugia malayi	TAR-binding protein	0.0064	0.2835	0.4047
Schistosoma mansoni	cpg binding protein	0.0031	0.1159	0.1104
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0532	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1754	0.2536
Brugia malayi	hypothetical protein	0.002	0.0562	0.0732
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0017	0.0436	0.0436
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.2835	0.4047

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1 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)	7.9433 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 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)	12.5893 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.3564 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)	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 Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 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)	25.1189 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	31.6228 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)	35.4813 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939]	ChEMBL.	No reference
Potency (functional)	100 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	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: CHEMBL1382237

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 1276244