TDR Targets

Basic information

Technical information

TDR Targets ID: 1456910
Name: N-[[4-(dimethylaminomethyl)phenyl]methyl]-1-[ 1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]m ethanamine
MW: 377.522 | Formula: C24H31N3O
H donors: 1 H acceptors: 0 LogP: 3.79 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)n1c(C)cc(c1C)CNCc1ccc(cc1)CN(C)C
InChi: 1S/C24H31N3O/c1-18-14-22(19(2)27(18)23-10-12-24(28-5)13-11-23)16-25-15-20-6-8-21(9-7-20)17-26(3)4/h6-14,25H,15-17H2,1-5H3
InChiKey: AJJRHQGMKZXYKY-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

N-[[4-(dimethylaminomethyl)phenyl]methyl]-1-[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methanamine
N-[[4-(dimethylaminomethyl)phenyl]methyl]-1-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]methanamine
[4-(dimethylaminomethyl)benzyl]-[[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methyl]amine
T5473835

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lanosterol synthase (2,3-oxidosqualene-lanosterol cyclase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	lanosterol synthase, putative	Get druggable targets OG5_127966	All targets in OG5_127966
Trypanosoma cruzi	lanosterol synthase, putative	Get druggable targets OG5_127966	All targets in OG5_127966
Leishmania donovani	lanosterol synthase, putative	Get druggable targets OG5_127966	All targets in OG5_127966
Leishmania infantum	lanosterol synthase, putative	Get druggable targets OG5_127966	All targets in OG5_127966
Leishmania major	lanosterol synthase, putative	Get druggable targets OG5_127966	All targets in OG5_127966
Candida albicans	2,3-oxidosqualene-lanosterol cyclase	Get druggable targets OG5_127966	All targets in OG5_127966
Leishmania braziliensis	lanosterol synthase, putative	Get druggable targets OG5_127966	All targets in OG5_127966
Leishmania mexicana	lanosterol synthase, putative	Get druggable targets OG5_127966	All targets in OG5_127966
Trypanosoma brucei gambiense	lanosterol synthase	Get druggable targets OG5_127966	All targets in OG5_127966
Trypanosoma congolense	lanosterol synthase	Get druggable targets OG5_127966	All targets in OG5_127966
Trypanosoma brucei	lanosterol synthase	Get druggable targets OG5_127966	All targets in OG5_127966
Candida albicans	2,3-oxidosqualene-lanosterol cyclase	Get druggable targets OG5_127966	All targets in OG5_127966

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
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0135	0.1868	0.295
Brugia malayi	Glyceraldehyde 3-phosphate dehydrogenase	0.0399	0.6332	0.6266
Schistosoma mansoni	tar DNA-binding protein	0.0265	0.4066	0.607
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0222	0.0331
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0262	0.401	0.6333
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0399	0.6332	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0135	0.1868	0.2354
Toxoplasma gondii	glyceraldehyde-3-phosphate dehydrogenase GAPDH1	0.0399	0.6332	1
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0135	0.1868	0.2354
Entamoeba histolytica	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0421	0.6699	0.6639
Brugia malayi	N-terminal motif family protein	0.0182	0.2662	0.253
Brugia malayi	RNA recognition motif domain containing protein	0.0265	0.4066	0.3959
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0494	0.0193
Loa Loa (eye worm)	glyceraldehyde-3-phosphate dehydrogenase	0.0276	0.4246	0.4063
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0124	0.1684	0.2039
Loa Loa (eye worm)	glyceraldehyde 3-phosphate dehydrogenase	0.0262	0.401	0.382
Plasmodium vivax	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0135	0.1868	0.2354
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0042	0.0307	0.0485
Schistosoma mansoni	hypothetical protein	0.0421	0.6699	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0097	0.1231	0.1945
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0097	0.1231	0.1945
Echinococcus multilocularis	GPCR, family 2	0.0195	0.2885	0.4556
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0135	0.1868	0.295
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0195	0.2885	0.2757
Loa Loa (eye worm)	hypothetical protein	0.0262	0.401	0.382
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0135	0.1868	0.161
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Loa Loa (eye worm)	hypothetical protein	0.0616	0.9985	0.9984
Mycobacterium tuberculosis	Halimadienyl diphosphate synthase	0.0157	0.2253	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0135	0.1868	0.2789
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0616	0.9985	0.9984
Loa Loa (eye worm)	pax transcription factor protein 2	0.0274	0.4217	0.4034
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0195	0.2885	0.4556
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0135	0.1868	0.2354
Echinococcus granulosus	GPCR family 2	0.0195	0.2885	0.4556
Giardia lamblia	Glyceraldehyde 3-phosphate dehydrogenase	0.0399	0.6332	1
Echinococcus granulosus	tar DNA binding protein	0.0265	0.4066	0.6421
Loa Loa (eye worm)	MH2 domain-containing protein	0.0617	1	1
Echinococcus granulosus	Smad4	0.0042	0.0307	0.0485
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative	0.0124	0.1684	0.2039
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0135	0.1868	0.295
Brugia malayi	TAR-binding protein	0.0265	0.4066	0.3959
Schistosoma mansoni	smad1 5 8 and	0.0042	0.0307	0.0458
Echinococcus granulosus	mothers against decapentaplegic 5	0.0042	0.0307	0.0485
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0135	0.1868	0.2354
Schistosoma mansoni	tar DNA-binding protein	0.0265	0.4066	0.607
Brugia malayi	hypothetical protein	0.0053	0.0494	0.0323
Brugia malayi	glyceraldehyde 3-phosphate dehydrogenase	0.0124	0.1684	0.1535
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0222	0.035
Echinococcus multilocularis	Smad4	0.0042	0.0307	0.0485
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0124	0.1684	0.2039
Schistosoma mansoni	tar DNA-binding protein	0.0265	0.4066	0.607
Echinococcus multilocularis	isocitrate dehydrogenase	0.0135	0.1868	0.295
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0042	0.0307	0.0485
Schistosoma mansoni	tar DNA-binding protein	0.0265	0.4066	0.607
Loa Loa (eye worm)	nuclear hormone receptor	0.0092	0.1144	0.0864
Toxoplasma gondii	glyceraldehyde-3-phosphate dehydrogenase GAPDH2	0.0399	0.6332	1
Schistosoma mansoni	smad1 5 8 and	0.0042	0.0307	0.0458
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0399	0.6332	1
Leishmania major	lanosterol synthase, putative	0.0237	0.3591	0.5306
Trypanosoma cruzi	lanosterol synthase, putative	0.0237	0.3591	0.5306
Toxoplasma gondii	isocitrate dehydrogenase	0.0135	0.1868	0.2354
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0399	0.6332	0.9452
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0135	0.1868	0.2354
Entamoeba histolytica	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Schistosoma mansoni	hypothetical protein	0.0195	0.2885	0.4307
Schistosoma mansoni	tar DNA-binding protein	0.0265	0.4066	0.607
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, cytosolic	0.0399	0.6332	1
Entamoeba histolytica	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0195	0.2885	0.2659
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0399	0.6332	1
Schistosoma mansoni	hypothetical protein	0.0195	0.2885	0.4307
Echinococcus granulosus	smad	0.0042	0.0307	0.0485
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0195	0.2885	0.4556
Mycobacterium ulcerans	glyceraldehyde 3-phosphate dehydrogenase Gap	0.0399	0.6332	0.5
Brugia malayi	MH2 domain containing protein	0.0042	0.0307	0.0133
Loa Loa (eye worm)	transcription factor SMAD2	0.0617	1	1
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Mycobacterium tuberculosis	Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH)	0.0138	0.1924	0.1453
Schistosoma mansoni	hypothetical protein	0.0037	0.0222	0.0331
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0042	0.0307	0.0485
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0042	0.0307	0.0458
Schistosoma mansoni	smad	0.0042	0.0307	0.0458
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0399	0.6332	1
Treponema pallidum	glyceraldehyde 3-phosphate dehydrogenase (gap)	0.0399	0.6332	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0265	0.4066	0.3878
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0195	0.2885	0.4556
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0265	0.4066	0.3878
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0195	0.2885	0.4556
Brugia malayi	Steroid receptor seven-up type 2	0.0097	0.1231	0.1074
Loa Loa (eye worm)	hypothetical protein	0.0195	0.2885	0.2659
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0222	0.035
Brugia malayi	Smad1	0.0042	0.0307	0.0133
Brugia malayi	MH2 domain containing protein	0.0042	0.0307	0.0133
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0135	0.1868	0.2354
Leishmania major	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0399	0.6332	1
Loa Loa (eye worm)	hypothetical protein	0.0182	0.2662	0.2429
Brugia malayi	Isocitrate dehydrogenase	0.0135	0.1868	0.1722
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0399	0.6332	1
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0399	0.6332	0.9452
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0616	0.9985	0.9985
Brugia malayi	Pax transcription factor protein 2	0.0274	0.4217	0.4113
Schistosoma mansoni	Smad4	0.0042	0.0307	0.0458
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0135	0.1868	0.295
Schistosoma mansoni	smad1 5 8 and	0.0042	0.0307	0.0458
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0399	0.6332	1
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0262	0.401	0.4737
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0399	0.6332	0.9452
Trypanosoma cruzi	lanosterol synthase, putative	0.0237	0.3591	0.5306
Plasmodium falciparum	glyceraldehyde-3-phosphate dehydrogenase	0.0399	0.6332	1
Loa Loa (eye worm)	hypothetical protein	0.0421	0.6699	0.6594
Loa Loa (eye worm)	RNA binding protein	0.0265	0.4066	0.3878
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0135	0.1868	0.295
Echinococcus multilocularis	smad	0.0042	0.0307	0.0485
Trypanosoma cruzi	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0261	0.4006	0.6017
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0135	0.1868	0.2354
Schistosoma mansoni	hypothetical protein	0.0195	0.2885	0.4307
Leishmania major	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0399	0.6332	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1153	0.0873
Onchocerca volvulus		0.0274	0.4217	1
Chlamydia trachomatis	glyceraldehyde-3-phosphate dehydrogenase	0.0399	0.6332	0.5
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0262	0.401	0.4737
Brugia malayi	Latrophilin receptor protein 2	0.0195	0.2885	0.2757
Trypanosoma cruzi	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0261	0.4006	0.6017
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0399	0.6332	0.9452
Schistosoma mansoni	hypothetical protein	0.0195	0.2885	0.4307
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0124	0.1684	0.2039
Brugia malayi	isocitrate dehydrogenase	0.0135	0.1868	0.1722
Mycobacterium leprae	Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH)	0.0138	0.1924	0.5
Loa Loa (eye worm)	glyceraldehyde-3-phosphate dehydrogenase	0.0276	0.4246	0.4063
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0399	0.6332	1
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0399	0.6332	1
Trypanosoma brucei	lanosterol synthase	0.0237	0.3591	0.5306
Echinococcus multilocularis	tar DNA binding protein	0.0265	0.4066	0.6421
Leishmania major	glyceraldehyde-3-phosphate dehydrogenase-like protein	0.0261	0.4006	0.6017
Brugia malayi	RNA binding protein	0.0265	0.4066	0.3959
Brugia malayi	Glyceraldehyde 3-phosphate dehydrogenase	0.0138	0.192	0.1775
Trypanosoma brucei	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0261	0.4006	0.6017
Wolbachia endosymbiont of Brugia malayi	glyceraldehyde-3-phosphate dehydrogenase, GapA	0.0399	0.6332	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0616	0.9985	0.9985
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0262	0.401	0.6333
Brugia malayi	MH1 domain containing protein	0.0042	0.0307	0.0133
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative	0.0124	0.1684	0.2039
Loa Loa (eye worm)	glyceraldehyde 3-phosphate dehydrogenase	0.0262	0.401	0.382
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0399	0.6332	1
Brugia malayi	hypothetical protein	0.0037	0.0222	0.0046
Brugia malayi	MH1 domain containing protein	0.0042	0.0307	0.0133
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0399	0.6332	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12.7 uM	Inhibition of OSC	ChEMBL.	20728352
Inhibition (binding)	= 75 %	Inhibition of human OSC expressed in Saccharomyces cerevisiae at 20 uM by gas chromatography relative to LDAO2	ChEMBL.	22137785
Inhibition (binding)	= 86 %	Inhibition of OSC at 20 uM	ChEMBL.	20728352

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: CHEMBL1258848

Bibliographic References

2 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 1456910