TDR Targets

Basic information

Technical information

TDR Targets ID: 27005
Name: dodecan-2-yl N-[[2,6-di(propan-2-yl)phenyl]ca rbamoyl]sulfamate
MW: 468.693 | Formula: C25H44N2O4S
H donors: 2 H acceptors: 3 LogP: 8.82 Rotable bonds: 17
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCC(OS(=O)(=O)NC(=O)Nc1c(cccc1C(C)C)C(C)C)C
InChi: 1S/C25H44N2O4S/c1-7-8-9-10-11-12-13-14-16-21(6)31-32(29,30)27-25(28)26-24-22(19(2)3)17-15-18-23(24)20(4)5/h15,17-21H,7-14,16H2,1-6H3,(H2,26,27,28)
InChiKey: NOEVVTBECLBEFJ-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-methylundecyl N-[(2,6-diisopropylphenyl)carbamoyl]sulfamate
N-[(2,6-diisopropylanilino)-oxomethyl]sulfamic acid 1-methylundecyl ester
N-[(2,6-diisopropylphenyl)carbamoyl]sulfamic acid 1-methylundecyl ester
N-[[(2,6-diisopropylphenyl)amino]-oxomethyl]sulfamic acid 1-methylundecyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Acyl coenzyme A:cholesterol acyltransferase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487
Echinococcus granulosus	sterol O acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Echinococcus multilocularis	sterol O acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Schistosoma japonicum	ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative	Get druggable targets OG5_133487	All targets in OG5_133487
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487
Schistosoma mansoni	sterol O-acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Dictyostelium discoideum	diacylglycerol O-acyltransferase 1	Acyl coenzyme A:cholesterol acyltransferase 1	545 aa	547 aa	22.3 %
Neospora caninum	sterol O-acyltransferase, putative	Acyl coenzyme A:cholesterol acyltransferase 1	545 aa	510 aa	21.2 %
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	Acyl coenzyme A:cholesterol acyltransferase 1	545 aa	510 aa	24.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	N-myristoyltransferase	0.0179	0.1638	0.2599
Plasmodium vivax	glycylpeptide N-tetradecanoyltransferase, putative	0.0179	0.1638	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0329	0.341	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0329	0.341	1
Mycobacterium ulcerans	putative regulatory protein	0.0105	0.0761	0.0214
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0145	0.1239	0.7562
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0145	0.1239	0.1965
Mycobacterium tuberculosis	Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase)	0.0885	1	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Echinococcus granulosus	sterol O acyltransferase 1	0.0264	0.2644	0.4196
Mycobacterium ulcerans	naphthoate synthase	0.0885	1	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.1239	0.3632
Trichomonas vaginalis	conserved hypothetical protein	0.0105	0.0761	0.2231
Toxoplasma gondii	hypothetical protein	0.0288	0.2932	1
Plasmodium falciparum	glycylpeptide N-tetradecanoyltransferase	0.0179	0.1638	1
Trypanosoma cruzi	N-myristoyl transferase, putative	0.0179	0.1638	0.4803
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0329	0.341	1
Echinococcus multilocularis	sterol O acyltransferase 1	0.0264	0.2644	0.4196
Schistosoma mansoni	sterol O-acyltransferase 1	0.0264	0.2644	0.4196
Brugia malayi	pyridoxamine 5'-phosphate oxidase	0.0088	0.0559	0.3412
Trichomonas vaginalis	conserved hypothetical protein	0.0288	0.2932	0.8598
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Echinococcus multilocularis	p2X purinoceptor 4	0.0573	0.6303	1
Mycobacterium leprae	conserved hypothetical protein	0.0105	0.0761	0.0655
Trypanosoma brucei	N-myristoyltransferase	0.0179	0.1638	0.4803
Echinococcus granulosus	glycylpeptide N tetradecanoyltransferase	0.0179	0.1638	0.2599
Loa Loa (eye worm)	N-myristoyltransferase 2	0.0179	0.1638	0.6195
Plasmodium falciparum	GAF domain-related protein, putative	0.0105	0.0761	0.4644
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Brugia malayi	N-myristoyltransferase 2	0.0179	0.1638	1
Schistosoma mansoni	P2X receptor subunit	0.0573	0.6303	1
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0105	0.0761	0.0214
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0329	0.341	1
Echinococcus granulosus	pyridoxine 5' phosphate oxidase	0.0076	0.0426	0.0676
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0105	0.0761	0.0214
Echinococcus granulosus	p2X purinoceptor 4	0.0573	0.6303	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0329	0.341	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Trichomonas vaginalis	cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative	0.0224	0.2172	0.6368
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0117	0.0912	0.2675
Loa Loa (eye worm)	hypothetical protein	0.0145	0.1239	0.4685
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0224	0.2172	0.6368
Echinococcus granulosus	p2X purinoceptor 4	0.0573	0.6303	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0329	0.341	1
Schistosoma mansoni	pyridoxamine 5'-phosphate oxidase	0.0088	0.0559	0.0887
Echinococcus multilocularis	p2X purinoceptor 4	0.0573	0.6303	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0145	0.1239	0.3632
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0329	0.341	1
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0179	0.1638	0.4803
Mycobacterium ulcerans	putative regulatory protein	0.0105	0.0761	0.0214
Toxoplasma gondii	hypothetical protein	0.0105	0.0761	0.2594
Entamoeba histolytica	glycylpeptide N-tetradecanoyltransferase, putative	0.0179	0.1638	0.5
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Trichomonas vaginalis	conserved hypothetical protein	0.0329	0.341	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0329	0.341	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0329	0.341	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Schistosoma mansoni	P2X receptor subunit	0.0573	0.6303	1
Echinococcus multilocularis	glycylpeptide N tetradecanoyltransferase	0.0179	0.1638	0.2599
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0145	0.1239	0.1965
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0329	0.341	1
Plasmodium vivax	hypothetical protein, conserved	0.0105	0.0761	0.4644
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0105	0.0761	0.0214
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0145	0.1239	0.1965
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0329	0.341	0.5411
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Schistosoma mansoni	P2X receptor subunit	0.0438	0.471	0.7474
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0329	0.341	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0329	0.341	1
Loa Loa (eye worm)	hypothetical protein	0.0238	0.2339	0.8847
Toxoplasma gondii	hypothetical protein	0.0105	0.0761	0.2594
Echinococcus multilocularis	p2X purinoceptor 4	0.0573	0.6303	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0101	0.0382
Leishmania major	N-myristoyl transferase, putative	0.0179	0.1638	0.4803
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Trypanosoma cruzi	N-myristoyl transferase, putative	0.0179	0.1638	0.4803
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0329	0.341	1
Loa Loa (eye worm)	hypothetical protein	0.0264	0.2644	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0329	0.341	1
Trypanosoma brucei	N-myristoyl transferase, putative	0.0179	0.1638	0.4803
Toxoplasma gondii	GAF domain-containing protein	0.0105	0.0761	0.2594
Echinococcus granulosus	p2X purinoceptor 4	0.0573	0.6303	1
Trichomonas vaginalis	conserved hypothetical protein	0.0288	0.2932	0.8598
Schistosoma mansoni	P2X receptor subunit	0.0438	0.471	0.7474
Giardia lamblia	CDC72	0.0179	0.1638	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0224	0.2172	0.6368
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0329	0.341	1
Loa Loa (eye worm)	pyridoxamine 5'-phosphate oxidase	0.0049	0.0101	0.0382
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0329	0.341	1
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0145	0.1239	0.7562
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0761	0.2877
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0145	0.1239	0.3632
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0329	0.341	0.5411
Echinococcus multilocularis	pyridoxine 5' phosphate oxidase	0.0088	0.0559	0.0887
Loa Loa (eye worm)	pyridoxamine 5'-phosphate oxidase	0.0049	0.0101	0.0382
Trichomonas vaginalis	conserved hypothetical protein	0.0288	0.2932	0.8598
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0329	0.341	0.5411
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0329	0.341	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Delta TC (functional)	= -68 %	Acute in vivo activity measured by total plasma cholesterol concentration levels (TC) at 30 mg/kg dose	ChEMBL.	8632431
Delta TC (functional)	= -48 %	Acute in vivo activity of the compound was measured by the total plasma cholesterol concentration levels(TC) at dose 3 mg/kg	ChEMBL.	8632431
Delta TC (functional)	= -48 %	Acute in vivo activity of the compound was measured by the total plasma cholesterol concentration levels(TC) at dose 3 mg/kg	ChEMBL.	8632431
IC50 (binding)	= 16 uM	In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver	ChEMBL.	8632431
IC50 (binding)	= 16 uM	In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver	ChEMBL.	8632431

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: CHEMBL283532
PubChem: 10838037

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 27005