TDR Targets

Basic information

Technical information

TDR Targets ID: 1377053
Name: dimethyl-[3-(4-methylphenyl)prop-2-ynyl]-prop -2-ynylazanium bromide
MW: 292.214 | Formula: C15H18BrN
H donors: 0 H acceptors: 0 LogP: 3.62 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: C#CC[N+](CC#Cc1ccc(cc1)C)(C)C.[Br-]
InChi: 1S/C15H18N.BrH/c1-5-12-16(3,4)13-6-7-15-10-8-14(2)9-11-15;/h1,8-11H,12-13H2,2-4H3;1H/q+1;/p-1
InChiKey: WSCXGRDUGGTLAI-UHFFFAOYSA-M

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

dimethyl-prop-2-ynyl-[3-(p-tolyl)prop-2-ynyl]ammonium bromide
dimethyl-propargyl-[3-(p-tolyl)prop-2-ynyl]ammonium bromide
dimethyl-[3-(4-methylphenyl)prop-2-ynyl]-prop-2-ynyl-azanium bromide
MLS000766081
SMR000279787

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	l(3)mbt-like 1 (Drosophila)	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	endonuclease exonuclease phosphatase	Get druggable targets OG5_130415	All targets in OG5_130415
Schistosoma japonicum	Lethal(3)malignant brain tumor-like 4 protein, putative	Get druggable targets OG5_130415	All targets in OG5_130415
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_130415	All targets in OG5_130415
Echinococcus multilocularis	endonuclease exonuclease phosphatase	Get druggable targets OG5_130415	All targets in OG5_130415
Schistosoma japonicum	Lethal(3)malignant brain tumor-like 3 protein, putative	Get druggable targets OG5_130415	All targets in OG5_130415

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
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0022	0.0127	0.0459
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.0112	0.1199
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0019	0.0101	0.1945
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.038	0.0282
Leishmania major	4-coumarate:coa ligase-like protein	0.0029	0.0199	1
Onchocerca volvulus		0.01	0.0939	1
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0028	0.0195	0.1265
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0091	0.0847	0.0889
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.0127	0.0031
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0028	0.0195	0.959
Brugia malayi	Pepsin A precursor	0.0022	0.0127	0.0459
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0091	0.0847	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.038	0.0333
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0029	0.0199	1
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0028	0.0195	1
Brugia malayi	MH2 domain containing protein	0.0121	0.1147	1
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0028	0.0195	0.9667
Brugia malayi	hypothetical protein	0.0022	0.0127	0.0459
Leishmania major	4-coumarate:coa ligase-like protein	0.0029	0.0199	1
Schistosoma mansoni	sex comb on midleg homolog	0.0058	0.0498	0.0473
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0028	0.0195	0.9667
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0127	0.1106
Echinococcus multilocularis	L aminoadipate semialdehyde	0.01	0.0939	0.0847
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.0127	0.0031
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.1147	1
Plasmodium vivax	aspartyl protease, putative	0.0022	0.0127	0.0352
Plasmodium vivax	aspartyl protease, putative	0.0022	0.0127	0.0352
Loa Loa (eye worm)	cytochrome P450 family protein	0.0017	0.0078	0.0677
Brugia malayi	aspartic protease BmAsp-1, identical	0.0022	0.0127	0.0459
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0058	0.0498	0.4567
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0029	0.0199	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0029	0.0199	1
Brugia malayi	Isocitrate dehydrogenase	0.0019	0.0101	0.0213
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0091	0.0847	0.7386
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0019	0.0101	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.0127	0.0031
Toxoplasma gondii	aspartyl protease	0.0022	0.0127	0.0352
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.0112	0.1199
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0066	0.058	0.0484
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.0112	0.1199
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0029	0.0199	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0066	0.058	0.0571
Mycobacterium ulcerans	acyl-CoA synthetase	0.0029	0.0199	1
Plasmodium vivax	plasmepsin V, putative	0.0022	0.0127	0.0352
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0028	0.0195	0.1265
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0019	0.0101	0.188
Echinococcus granulosus	polycomb protein SCMH1	0.0058	0.0498	0.0473
Brugia malayi	isocitrate dehydrogenase	0.0019	0.0101	0.0213
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.01	0.0939	0.0999
Loa Loa (eye worm)	aspartyl protease 6	0.0022	0.0127	0.1106
Plasmodium falciparum	plasmepsin X	0.0022	0.0127	0.0352
Schistosoma mansoni	cathepsin D (A01 family)	0.027	0.2685	0.3079
Mycobacterium ulcerans	hypothetical protein	0.0029	0.0199	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.038	0.0282
Echinococcus multilocularis	polycomb protein SCMH1	0.0058	0.0498	0.0401
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0019	0.0101	1
Loa Loa (eye worm)	MBCTL1	0.0066	0.058	0.5056
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0199	0.1735
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0021	0.0124	0.3847
Toxoplasma gondii	aspartyl protease ASP3	0.0022	0.0127	0.0352
Brugia malayi	AMP-binding enzyme family protein	0.0029	0.0199	0.1134
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.038	0.3314
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0019	0.0101	0.1945
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0022	0.0127	0.0352
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0091	0.0847	0.5
Brugia malayi	hypothetical protein	0.0022	0.0127	0.0459
Schistosoma mansoni	sex comb on midleg homolog	0.0058	0.0498	0.0473
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.01	0.0939	0.8055
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0124	0.1084
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0066	0.058	0.0484
Leishmania major	phosphopantetheinyl transferase-like protein	0.0028	0.0195	0.9667
Mycobacterium ulcerans	acyl-CoA synthetase	0.0029	0.0199	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.0124	0.0319
Plasmodium vivax	aspartyl proteinase, putative	0.0022	0.0127	0.0352
Mycobacterium ulcerans	acyl-CoA synthetase	0.0029	0.0199	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0124	0.1084
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.0127	0.0031
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0091	0.0847	0.0754
Brugia malayi	aspartic protease BmAsp-2, identical	0.0022	0.0127	0.0459
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0029	0.0199	1
Plasmodium falciparum	plasmepsin VIII, putative	0.0022	0.0127	0.0352
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0028	0.0195	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0029	0.0199	1
Loa Loa (eye worm)	mbt repeat family protein	0.0058	0.0498	0.4339
Schistosoma mansoni	memapsin-2 (A01 family)	0.0022	0.0127	0.0031
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0029	0.0199	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0029	0.0199	1
Plasmodium vivax	aspartyl protease, putative	0.0022	0.0127	0.0352
Echinococcus granulosus	histone acetyltransferase MYST2	0.0066	0.058	0.0571
Plasmodium falciparum	plasmepsin VII	0.0022	0.0127	0.0352
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.0127	0.0031
Loa Loa (eye worm)	CYP4Cod1	0.0017	0.0078	0.0677
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0124	0.1084
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.0124	0.0319
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.0127	0.0031
Schistosoma mansoni	cathepsin D (A01 family)	0.027	0.2685	0.3079
Entamoeba histolytica	acyl-coA synthetase, putative	0.0029	0.0199	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.038	0.0333
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.038	0.0333
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.0127	0.0031
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0029	0.0199	1
Brugia malayi	AMP-binding enzyme family protein	0.0029	0.0199	0.1134
Brugia malayi	mbt repeat family protein	0.0058	0.0498	0.3928
Plasmodium vivax	aspartyl proteinase, putative	0.0091	0.0847	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0058	0.0498	0.0473
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0019	0.0101	0.0876
Toxoplasma gondii	aspartyl protease ASP1	0.0091	0.0847	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0199	0.1735
Loa Loa (eye worm)	hypothetical protein	0.0066	0.058	0.5056
Brugia malayi	AMP-binding enzyme family protein	0.0029	0.0199	0.1134
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.0112	0.1199
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0847	0.7386
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0058	0.0498	0.0473
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0091	0.0847	0.0889
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.038	0.0333
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.8496	0.848
Onchocerca volvulus		0.0029	0.0199	0.0889
Onchocerca volvulus		0.0058	0.0498	0.4567
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0124	0.1084
Trypanosoma brucei	hypothetical protein, conserved	0.0028	0.0195	1
Plasmodium falciparum	plasmepsin II	0.0091	0.0847	1
Echinococcus granulosus	L aminoadipate semialdehyde	0.01	0.0939	0.0999
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0124	0.1084
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.1147	1
Plasmodium falciparum	plasmepsin VI	0.0091	0.0847	1
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0028	0.0195	0.1265
Brugia malayi	mbt repeat family protein	0.0058	0.0498	0.3928
Plasmodium falciparum	plasmepsin I	0.0091	0.0847	1
Plasmodium falciparum	plasmepsin III	0.0022	0.0127	0.0352
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.0127	0.0031
Plasmodium falciparum	plasmepsin IX	0.0022	0.0127	0.0352
Loa Loa (eye worm)	cytochrome P450 family protein	0.0017	0.0078	0.0677
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0227	0.2244	0.2165
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.8496	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.038	0.2828
Treponema pallidum	ATP-binding protein (ylxH-1)	0.0446	0.4502	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.0939	0.8186
Plasmodium falciparum	plasmepsin V	0.0022	0.0127	0.0352
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0124	0.2422
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0227	0.2244	0.2553
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0022	0.0127	0.1106
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0127	0.1106
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0199	0.1735
Schistosoma mansoni	hypothetical protein	0.035	0.3514	0.4066
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0058	0.0498	0.0401
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0066	0.058	0.4697
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0029	0.0199	1
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.8496	1
Plasmodium falciparum	plasmepsin IV	0.0091	0.0847	1
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0066	0.058	0.0571
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0028	0.0195	0.1265
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0498	0.4339
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.038	0.0333
Plasmodium vivax	plasmepsin IV, putative	0.0091	0.0847	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0029	0.0199	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.3294 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)	= 1 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]	ChEMBL.	No reference
Potency (functional)	1.8526 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)	10 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)	20.5962 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]	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: CHEMBL1509803

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 1377053