TDR Targets

Basic information

Technical information

TDR Targets ID: 257777
Name: [3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl ] N-methyl-N-propylcarbamate
MW: 302.411 | Formula: C18H26N2O2
H donors: 0 H acceptors: 1 LogP: 3.42 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCN(C(=O)Oc1cccc(c1)CC(N(CC#C)C)C)C
InChi: 1S/C18H26N2O2/c1-6-11-19(4)15(3)13-16-9-8-10-17(14-16)22-18(21)20(5)12-7-2/h1,8-10,14-15H,7,11-13H2,2-5H3
InChiKey: SCCJJYBHVYFWSB-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

[3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-methyl-N-propyl-carbamate
N-methyl-N-propylcarbamic acid [3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] ester
N-methyl-N-propyl-carbamic acid [3-[2-[methyl(propargyl)amino]propyl]phenyl] ester
[3-[2-(methyl-prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate
[3-[2-(methyl-prop-2-ynyl-amino)propyl]phenyl] N-methyl-N-propyl-carbamate
N-methyl-N-propylcarbamic acid [3-[2-(methyl-prop-2-ynylamino)propyl]phenyl] ester
N-methyl-N-propyl-carbamic acid [3-[2-(methyl-propargyl-amino)propyl]phenyl] ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0067	0.0578	0.2928
Onchocerca volvulus		0.0242	0.3111	1
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0251	0.3245	0.3502
Brugia malayi	Carboxylesterase family protein	0.0164	0.1973	0.5402
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0051	0.0331	0.0907
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0331	0.0907
Plasmodium falciparum	protoporphyrinogen oxidase	0.0051	0.0331	0.5
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0055	0.0392	0.1074
Mycobacterium ulcerans	glutaminase	0.028	0.3652	0.3652
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0067	0.0578	1
Chlamydia trachomatis	transglycolase/transpeptidase	0.0367	0.4916	0.5263
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0051	0.0331	0.5
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0067	0.0578	1
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0125	0.1405	0.1516
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0067	0.0578	0.1582
Schistosoma mansoni	lipoxygenase	0.0121	0.1348	0.369
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0085	0.0832	0.2277
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0051	0.0331	0.1679
Echinococcus multilocularis	transcription factor Dp 1	0.0039	0.0165	0.0838
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0651	0.9044	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0085	0.0832	0.4215
Trypanosoma brucei	DNA polymerase IV, putative	0.0035	0.011	0.0969
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0369	0.4951	0.4951
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0041	0.0114
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.1973	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0067	0.0578	0.1582
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0299	0.3933	1
Schistosoma mansoni	lipoxygenase	0.0084	0.0821	0.2249
Brugia malayi	glutaminase DH11.1	0.028	0.3652	1
Onchocerca volvulus		0.0031	0.0041	0.0133
Mycobacterium ulcerans	dehydrogenase	0.0051	0.0331	0.0331
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0051	0.0331	0.1679
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0067	0.0578	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0051	0.0331	0.3339
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0208	0.2858
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0051	0.0331	1
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0251	0.3245	0.3245
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0649	0.901	0.9933
Echinococcus granulosus	acetylcholinesterase	0.0164	0.1973	1
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0369	0.4951	0.5342
Echinococcus granulosus	acetylcholinesterase	0.0164	0.1973	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0208	0.2858
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0213	0.2685	0.7351
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0832	0.2277
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0051	0.0331	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0041	0.0114
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0041	0.021
Loa Loa (eye worm)	glutaminase	0.028	0.3652	1
Echinococcus granulosus	dna polymerase kappa	0.0042	0.0208	0.1053
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0041	0.021
Trypanosoma brucei	DNA polymerase IV, putative	0.0042	0.0208	0.2858
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0059	0.0449	0.0485
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0059	0.0449	0.4797
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0085	0.0832	0.2277
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.0449	0.2278
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0134	0.154	0.1661
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0299	0.3933	1
Trichomonas vaginalis	glutaminase, putative	0.028	0.3652	0.7231
Loa Loa (eye worm)	carboxylesterase	0.0164	0.1973	0.5402
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0331	0.0907
Echinococcus multilocularis		0.0051	0.0331	0.1679
Brugia malayi	Pre-SET motif family protein	0.0213	0.2685	0.7351
Trypanosoma brucei	unspecified product	0.0035	0.011	0.0969
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0051	0.0331	0.1679
Loa Loa (eye worm)	hypothetical protein	0.0032	0.006	0.0164
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.1973	0.5402
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0651	0.9044	0.5
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0376	0.5051	0.5051
Giardia lamblia	Fructose-bisphosphate aldolase	0.0299	0.3933	0.5
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0059	0.0449	0.1231
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0042	0.0208	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0331	0.0907
Schistosoma mansoni	glutaminase	0.028	0.3652	1
Loa Loa (eye worm)	glutaminase 2	0.028	0.3652	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0667	0.9268	1
Brugia malayi	polk-prov protein	0.0032	0.006	0.0164
Trichomonas vaginalis	set domain proteins, putative	0.0242	0.3111	0.616
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0041	0.0114
Mycobacterium ulcerans	monoamine oxidase	0.0051	0.0331	0.0331
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0233	0.2976	0.3211
Mycobacterium ulcerans	DNA polymerase IV	0.0042	0.0208	0.0208
Trypanosoma brucei	DNA polymerase IV, putative	0.0042	0.0208	0.2858
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0146	0.1716	0.1852
Echinococcus granulosus	transcription factor Dp 1	0.0039	0.0165	0.0838
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.1973	1
Plasmodium vivax	hypothetical protein, conserved	0.0051	0.0331	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0208	0.2858
Mycobacterium tuberculosis	Possible oxidoreductase	0.0051	0.0331	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0164	0.1973	0.5402
Brugia malayi	SWIRM domain containing protein	0.0051	0.0331	0.0907
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.3933	0.7786
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.3933	0.7786
Schistosoma mansoni	amine oxidase	0.0051	0.0331	0.0907
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0067	0.0578	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0067	0.0578	0.1582
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.1973	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0042	0.0208	0.0411
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.3933	0.7786
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.3933	0.7786
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.0449	0.0449
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0233	0.2976	0.5603
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0146	0.1716	0.1716
Onchocerca volvulus		0.0051	0.0331	0.1065
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0051	0.0331	0.1679
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.0449	0.0449
Brugia malayi	Carboxylesterase family protein	0.0164	0.1973	0.5402
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0649	0.901	0.901
Toxoplasma gondii	histone lysine-specific demethylase	0.0051	0.0331	1
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0051	0.0331	0.0331
Chlamydia trachomatis	transglycolase/transpeptidase	0.0651	0.9044	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.1973	0.5402
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0208	0.2858
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0146	0.1716	0.2934
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0717	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.3933	0.7786
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0059	0.0449	0.1231
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0041	0.021
Mycobacterium ulcerans	DNA polymerase IV	0.0042	0.0208	0.0208
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0025	0.0128
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0208	0.2858
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0121	0.1348	0.683
Brugia malayi	hypothetical protein	0.0051	0.0331	0.0907
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0051	0.0331	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0041	0.0114
Plasmodium vivax	hypothetical protein, conserved	0.0051	0.0331	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0208	0.2858
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0134	0.154	0.154
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0051	0.0331	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.1973	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0208	0.2858
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.3933	0.7786
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.3933	0.7786
Onchocerca volvulus		0.0085	0.0832	0.2673
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0051	0.0331	0.0907
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0208	0.2858
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0331	0.0907
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0067	0.0578	0.2928
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0331	0.0907
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0331	0.0907
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0051	0.0331	1
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.0449	0.2278
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0208	0.2858
Echinococcus multilocularis	dna polymerase kappa	0.0042	0.0208	0.1053
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0376	0.5051	1
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0376	0.5051	0.2188
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0051	0.0331	0.3339
Loa Loa (eye worm)	hypothetical protein	0.0164	0.1973	0.5402
Echinococcus granulosus	L aminoadipate semialdehyde	0.0085	0.0832	0.4215
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0041	0.0114
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0134	0.154	0.256
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0369	0.4951	0.9787
Schistosoma mansoni	amine oxidase	0.0051	0.0331	0.0907
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0251	0.3245	0.6174
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0121	0.1348	0.683
Mycobacterium ulcerans	oxidoreductase	0.0051	0.0331	0.0331
Trichomonas vaginalis	conserved hypothetical protein	0.0376	0.5051	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.3933	0.7786
Brugia malayi	amine oxidase, flavin-containing family protein	0.0051	0.0331	0.0907
Brugia malayi	Pre-SET motif family protein	0.0031	0.0041	0.0114

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		In vitro inhibitory concentration against Monoamine oxidase A (MAO-A) of rat brain homogenates; ND means no data.	ChEMBL.	12431053
IC50 (binding)		In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; ND means no data.	ChEMBL.	12431053
IC50 (binding)	= 22.8 uM	In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 13.7-27.8	ChEMBL.	12431053
IC50 (binding)	= 22.8 uM	In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 13.7-27.8	ChEMBL.	12431053
IC50 (binding)	= 33.1 uM	In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 9.8-157	ChEMBL.	12431053
IC50 (binding)	= 33.1 uM	In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 9.8-157	ChEMBL.	12431053
ND (binding)	0	In vitro inhibitory concentration against Monoamine oxidase A (MAO-A) of rat brain homogenates; ND means no data.	ChEMBL.	12431053
ND (binding)	0	In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; ND means no data.	ChEMBL.	12431053
Ratio (binding)	= 1.45	Ratio of the IC50 value against AChE of human erythrocytes to that of BuChE of horse serum	ChEMBL.	12431053

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: CHEMBL343673
PubChem: 11099845

Bibliographic References

1 literature reference was 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 257777