TDR Targets

Basic information

Technical information

TDR Targets ID: 222804
Name: 1H-indol-2-yl-(4-methylpiperazin-1-yl)methano ne
MW: 243.304 | Formula: C14H17N3O
H donors: 1 H acceptors: 1 LogP: 1.65 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2
InChi: 1S/C14H17N3O/c1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13/h2-5,10,15H,6-9H2,1H3
InChiKey: YHFMZBHLJMFAID-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

1H-indol-2-yl-(4-methyl-1-piperazinyl)methanone
1H-indol-2-yl-(4-methylpiperazino)methanone
MLS001185451
SMR000502554
STK175445

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	histamine receptor H4	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
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0264	0.5496	0.4968
Schistosoma mansoni	kinase	0.0049	0.0519	0.0945
Brugia malayi	beta-lactamase family protein	0.0072	0.1049	0.1701
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0264	0.5496	0.7545
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1615	0.2247
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0264	0.5496	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0419	0.068
Trichomonas vaginalis	esterase, putative	0.0072	0.1049	0.1116
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0264	0.5496	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0072	0.1049	0.144
Echinococcus granulosus	muscleblind protein	0.0293	0.6162	0.8461
Loa Loa (eye worm)	beta-lactamase	0.0072	0.1049	0.1701
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0264	0.5496	1
Schistosoma mansoni	serine/threonine protein kinase	0.0096	0.1615	0.2938
Echinococcus multilocularis	ankyrin repeat protein	0.0154	0.2943	0.4041
Mycobacterium leprae	conserved hypothetical protein	0.0072	0.1049	0.5
Loa Loa (eye worm)	hypothetical protein	0.0087	0.1396	0.2266
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.1049	0.1116
Mycobacterium ulcerans	esterase/lipase LipP	0.0072	0.1049	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0264	0.5496	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0161	0.311	0.5048
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0096	0.1615	0.1273
Echinococcus multilocularis	muscleblind protein	0.0293	0.6162	0.8461
Echinococcus multilocularis	tumor protein p63	0.0342	0.7284	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0264	0.5496	1
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0264	0.5496	1
Onchocerca volvulus		0.0072	0.1049	0.1908
Schistosoma mansoni	hypothetical protein	0.0171	0.3347	0.6091
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0096	0.1615	0.2621
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0419	0.0763
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.1049	0.1116
Brugia malayi	bHLH-PAS transcription factor	0.0039	0.0278	0.0451
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0419	0.0763
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1049	0.1701
Echinococcus multilocularis	transfer RNA-Lys	0.0039	0.0278	0.0381
Echinococcus granulosus	beta LACTamase domain containing family member	0.0072	0.1049	0.144
Brugia malayi	beta-lactamase	0.0072	0.1049	0.1701
Schistosoma mansoni	single-minded	0.0052	0.059	0.1074
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1615	0.2247
Brugia malayi	serine/threonine-protein kinase plk-2	0.0096	0.1615	0.2621
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0264	0.5496	1
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0154	0.2943	0.5356
Schistosoma mansoni	hypothetical protein	0.0171	0.3347	0.6091
Echinococcus multilocularis	muscleblind protein 1	0.0293	0.6162	0.8461
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0419	0.0575
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0419	0.068
Leishmania major	eukaryotic initiation factor 4a, putative	0.0264	0.5496	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.1049	0.1908
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0264	0.5496	0.7545
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0072	0.1049	1
Echinococcus multilocularis	geminin	0.0171	0.3347	0.4596
Trichomonas vaginalis	penicillin-binding protein, putative	0.0072	0.1049	0.1116
Onchocerca volvulus		0.0072	0.1049	0.1908
Trypanosoma brucei	polo-like protein kinase	0.0096	0.1615	0.1273
Schistosoma mansoni	aryl hydrocarbon receptor	0.0052	0.059	0.1074
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.1615	0.1273
Loa Loa (eye worm)	hypothetical protein	0.0293	0.6162	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0096	0.1615	0.2217
Echinococcus granulosus	tumor protein p63	0.0342	0.7284	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0419	0.0575
Onchocerca volvulus		0.005	0.0543	0.0988
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1615	0.2247
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0072	0.1049	0.1701
Onchocerca volvulus		0.0072	0.1049	0.1908
Loa Loa (eye worm)	hypothetical protein	0.0087	0.1396	0.2266
Treponema pallidum	ATP-dependent RNA helicase	0.0264	0.5496	0.5
Mycobacterium ulcerans	hypothetical protein	0.0072	0.1049	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.1615	0.1273
Mycobacterium leprae	Probable lipase LipE	0.0072	0.1049	0.5
Echinococcus granulosus	transient receptor potential cation channel	0.0157	0.3016	0.414
Mycobacterium ulcerans	beta-lactamase	0.0072	0.1049	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0419	0.0575
Plasmodium vivax	RNA helicase-1, putative	0.0264	0.5496	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0264	0.5496	1
Echinococcus granulosus	geminin	0.0171	0.3347	0.4596
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0419	0.0575
Loa Loa (eye worm)	hypothetical protein	0.0175	0.3423	0.5555
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0096	0.1615	0.2217
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1049	0.1701
Schistosoma mansoni	eyes absent homolog	0.0087	0.1396	0.2541
Brugia malayi	hypothetical protein	0.0087	0.1396	0.2266
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0096	0.1615	0.2938
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0264	0.5496	1
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0264	0.5496	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.0264	0.5496	1
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0264	0.5496	1
Brugia malayi	Muscleblind-like protein	0.0293	0.6162	1
Echinococcus granulosus	single minded 2	0.0039	0.0278	0.0381
Onchocerca volvulus		0.0039	0.0278	0.0505
Brugia malayi	PAS domain containing protein	0.0052	0.059	0.0958
Mycobacterium ulcerans	lipase LipD	0.0072	0.1049	1
Echinococcus granulosus	ankyrin repeat protein	0.0154	0.2943	0.4041
Trichomonas vaginalis	penicillin-binding protein, putative	0.0072	0.1049	0.1116
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0264	0.5496	0.7545
Echinococcus multilocularis	transient receptor potential cation channel	0.0157	0.3016	0.414
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1615	0.2247
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0264	0.5496	1
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1615	0.2247
Brugia malayi	hypothetical protein	0.0175	0.3423	0.5555
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.0543	0.0988
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1049	0.1701
Brugia malayi	beta-lactamase family protein	0.0072	0.1049	0.1701
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0419	0.0763
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0264	0.5496	0.7545
Loa Loa (eye worm)	hypothetical protein	0.005	0.0543	0.0881
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1049	0.1701
Loa Loa (eye worm)	hypothetical protein	0.0264	0.5496	0.8918
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1615	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1049	0.1701
Brugia malayi	eukaryotic initiation factor 4A	0.0264	0.5496	0.8918
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.1615	0.2247
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0264	0.5496	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.1049	0.1116
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1049	0.1701
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0072	0.1049	0.1701
Brugia malayi	hypoxia-induced factor 1	0.0161	0.311	0.5048
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.1049	0.1908
Loa Loa (eye worm)	hypothetical protein	0.0293	0.6162	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (functional)	= 7.4	Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity	ChEMBL.	16366610
Ki (binding)	= 6.86	Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting	ChEMBL.	21944853
Ki (binding)	= 7.1	Displacement of [3H]histamine from wild type human histamine H4 receptor transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis	ChEMBL.	No reference
Ki (binding)	= 7.6	Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells	ChEMBL.	22749391
Ki (binding)	= 7.6	Displacement of [3H]histamine displacement from human recombinant histamine H4 receptor expressed in SK-NM-C cells after 45 mins	ChEMBL.	23668417
Ki (binding)	= 17 nM	Displacement of [3H]- histamine from the recombinant human histamine H4 receptor	ChEMBL.	12954048
Ki (binding)	= 17 nM	Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells	ChEMBL.	16366610
Ki (binding)	= 17 nM	Displacement of [3H]- histamine from the recombinant human histamine H4 receptor	ChEMBL.	12954048
Ki (binding)	= 17 nM	Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells	ChEMBL.	16366610
Ki (binding)	= 38 nM	Displacement of [3H]histamine human recombinant histamine H4 receptor	ChEMBL.	20299215
pA2 (functional)		Antagonist activity at H1R in guinea pig ileum assessed as inhibition of histamine-induced muscle contraction after 15 mins	ChEMBL.	21944853
pA2 (functional)	= 7.4	Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity	ChEMBL.	16366610
pKi (binding)		Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting	ChEMBL.	21944853
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	16.5113 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)	89.1251 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
Homo sapiens	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: CHEMBL129199
PubChem: 4060730

Bibliographic References

6 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 222804