TDR Targets

Basic information

Technical information

TDR Targets ID: 897988
Name: 4-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-(4-sulf amoylphenyl)ethyl]benzamide
MW: 386.465 | Formula: C20H22N2O4S
H donors: 3 H acceptors: 4 LogP: 1.82 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NCCc1ccc(cc1)S(=O)(=O)N
InChi: 1S/C20H22N2O4S/c1-20(2,24)13-11-15-3-7-17(8-4-15)19(23)22-14-12-16-5-9-18(10-6-16)27(21,25)26/h3-10,24H,12,14H2,1-2H3,(H,22,23)(H2,21,25,26)
InChiKey: KVFVAAYYTMWBQF-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

4-(3-hydroxy-3-methyl-but-1-ynyl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMR000312795
ZINC01188080
STK132444
EU-0007215
MLS000681752
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470

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
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0626	0.0626
Schistosoma mansoni	BC026374 protein (S09 family)	0.007	0.0563	0.0895
Brugia malayi	beta-lactamase family protein	0.0075	0.0626	0.0626
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0048	0.0285	0.034
Loa Loa (eye worm)	hypothetical protein	0.041	0.4825	0.4825
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0075	0.0626	0.1027
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0358	0.4175	0.8546
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0273	0.0281
Echinococcus multilocularis	para nitrobenzyl esterase	0.007	0.0563	0.0895
Echinococcus granulosus	carboxylesterase 5A	0.0413	0.4862	1
Plasmodium vivax	hypothetical protein, conserved	0.0075	0.0626	1
Echinococcus multilocularis	carboxylesterase 5A	0.0413	0.4862	1
Mycobacterium leprae	Probable lipase LipE	0.0075	0.0626	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0048	0.0285	0.0285
Onchocerca volvulus		0.0075	0.0626	0.1547
Mycobacterium ulcerans	lipase LipD	0.0075	0.0626	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0285	0.0285
Brugia malayi	Carboxylesterase family protein	0.0413	0.4862	0.4862
Echinococcus multilocularis	acetylcholinesterase	0.0413	0.4862	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0285	0.0306
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0823	1	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0358	0.4175	0.4175
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0358	0.4175	0.8551
Loa Loa (eye worm)	hypothetical protein	0.007	0.0563	0.0563
Onchocerca volvulus		0.007	0.0563	0.1348
Echinococcus granulosus	BC026374 protein S09 family	0.007	0.0563	0.0926
Mycobacterium tuberculosis	Probable lipase LipE	0.0075	0.0626	0.0122
Onchocerca volvulus		0.007	0.0563	0.1348
Mycobacterium ulcerans	esterase/lipase LipP	0.0075	0.0626	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0075	0.0626	0.023
Echinococcus granulosus	acetylcholinesterase	0.0413	0.4862	1
Schistosoma mansoni	acetylcholinesterase	0.007	0.0563	0.0895
Loa Loa (eye worm)	carboxylesterase	0.0413	0.4862	0.4862
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.015	0.1573	0.1573
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0626	0.0626
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0273	0.0273
Onchocerca volvulus		0.007	0.0563	0.1348
Toxoplasma gondii	ABC1 family protein	0.0075	0.0626	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0273	0.0315
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0358	0.4175	0.4175
Brugia malayi	latrophilin 2 splice variant baaae	0.0103	0.0977	0.0977
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0626	0.0626
Loa Loa (eye worm)	hypothetical protein	0.007	0.0563	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0421	0.4959	0.4959
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0141	0.0141
Brugia malayi	Carboxylesterase family protein	0.007	0.0563	0.0563
Leishmania major	C-8 sterol isomerase-like protein	0.0823	1	1
Brugia malayi	beta-lactamase	0.0075	0.0626	0.0626
Echinococcus granulosus	beta LACTamase domain containing family member	0.0075	0.0626	0.1058
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0141	0.2252
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0626	0.0626
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0048	0.0285	0.0306
Echinococcus granulosus	neuroligin	0.007	0.0563	0.0926
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0075	0.0626	0.0122
Mycobacterium tuberculosis	Conserved protein	0.0075	0.0626	0.0122
Loa Loa (eye worm)	acetylcholinesterase 1	0.0413	0.4862	0.4862
Loa Loa (eye worm)	hypothetical protein	0.0823	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0977	0.0977
Mycobacterium tuberculosis	Probable hydrolase	0.0075	0.0626	0.0122
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0358	0.4175	0.8546
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.015	0.1573	0.1573
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0477	0.5672	1
Trichomonas vaginalis	esterase, putative	0.0075	0.0626	0.023
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0	0.5
Plasmodium vivax	SET domain protein, putative	0.0036	0.0141	0.2252
Echinococcus granulosus	GPCR family 2	0.0048	0.0285	0.034
Trypanosoma brucei	hypothetical protein, conserved	0.0075	0.0626	0.0626
Loa Loa (eye worm)	hypothetical protein	0.007	0.0563	0.0563
Loa Loa (eye worm)	carboxylesterase	0.007	0.0563	0.0563
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0075	0.0626	0.0122
Trichomonas vaginalis	D-aminoacylase, putative	0.0075	0.0626	0.023
Mycobacterium tuberculosis	Probable lipase LipD	0.0075	0.0626	0.0122
Brugia malayi	beta-lactamase family protein	0.0075	0.0626	0.0626
Loa Loa (eye worm)	hypothetical protein	0.007	0.0563	0.0563
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0273	0.0281
Brugia malayi	Latrophilin receptor protein 2	0.0048	0.0285	0.0285
Brugia malayi	Pre-SET motif family protein	0.0251	0.2838	0.2838
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.007	0.0563	0.0926
Mycobacterium ulcerans	hypothetical protein	0.0075	0.0626	1
Echinococcus multilocularis	acetylcholinesterase	0.0413	0.4862	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0626	0.0626
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.007	0.0563	0.0895
Loa Loa (eye worm)	hypothetical protein	0.0413	0.4862	0.4862
Loa Loa (eye worm)	hypothetical protein	0.015	0.1573	0.1573
Schistosoma mansoni	gliotactin	0.007	0.0563	0.0895
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0273	0.0281
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0273	0.0315
Schistosoma mansoni	neuroligin 3 (S09 family)	0.007	0.0563	0.0895
Loa Loa (eye worm)	hypothetical protein	0.041	0.4825	0.4825
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0273	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0626	0.0626
Echinococcus multilocularis	GPCR, family 2	0.0048	0.0285	0.0306
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.0626	0.0626
Loa Loa (eye worm)	hypothetical protein	0.007	0.0563	0.0563
Echinococcus multilocularis	neuroligin	0.007	0.0563	0.0895
Mycobacterium tuberculosis	Conserved protein	0.0075	0.0626	0.0122
Brugia malayi	Pre-SET motif family protein	0.0036	0.0141	0.0141
Schistosoma mansoni	hypothetical protein	0.0048	0.0285	0.0306
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0075	0.0626	0.5
Onchocerca volvulus		0.0075	0.0626	0.1547
Brugia malayi	Carboxylesterase family protein	0.0413	0.4862	0.4862
Leishmania major	hypothetical protein, conserved	0.0075	0.0626	0.0626
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0048	0.0285	0.0306
Mycobacterium tuberculosis	Conserved protein	0.0075	0.0626	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0252	0.2846	0.2846
Schistosoma mansoni	hypothetical protein	0.0103	0.0977	0.1771
Brugia malayi	Carboxylesterase family protein	0.007	0.0563	0.0563
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0048	0.0285	0.034
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0075	0.0626	0.0122
Mycobacterium tuberculosis	Probable esterase LipL	0.0075	0.0626	0.0122
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.007	0.0563	0.0895
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.0626	0.0626
Echinococcus granulosus	para nitrobenzyl esterase	0.007	0.0563	0.0926
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0048	0.0285	0.0285
Trichomonas vaginalis	penicillin-binding protein, putative	0.0075	0.0626	0.023
Loa Loa (eye worm)	beta-lactamase	0.0075	0.0626	0.0626
Brugia malayi	Carboxylesterase family protein	0.007	0.0563	0.0563
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.007	0.0563	0.0895
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0075	0.0626	0.1027
Trichomonas vaginalis	penicillin-binding protein, putative	0.0075	0.0626	0.023
Loa Loa (eye worm)	hypothetical protein	0.0413	0.4862	0.4862
Mycobacterium ulcerans	beta-lactamase	0.0075	0.0626	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0075	0.0626	0.023
Schistosoma mansoni	hypothetical protein	0.0048	0.0285	0.0306
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.007	0.0563	0.0895
Loa Loa (eye worm)	hypothetical protein	0.007	0.0563	0.0563
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0075	0.0626	0.0626
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0413	0.4862	1
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0823	1	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0075	0.0626	0.0626
Onchocerca volvulus		0.0286	0.3273	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0273	0.0273
Brugia malayi	Calcitonin receptor-like protein seb-1	0.015	0.1573	0.1573
Echinococcus multilocularis	BC026374 protein (S09 family)	0.007	0.0563	0.0895
Brugia malayi	hypothetical protein	0.007	0.0563	0.0563
Loa Loa (eye worm)	carboxylesterase	0.007	0.0563	0.0563
Onchocerca volvulus		0.007	0.0563	0.1348
Brugia malayi	Carboxylesterase family protein	0.007	0.0563	0.0563
Onchocerca volvulus		0.007	0.0563	0.1348
Echinococcus granulosus	acetylcholinesterase	0.0413	0.4862	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0563	0.0563
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.3273	1
Onchocerca volvulus		0.0075	0.0626	0.1547
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0141	0.0035
Schistosoma mansoni	hypothetical protein	0.0048	0.0285	0.0306
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0075	0.0626	0.1027
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.2838	0.2838
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0273	0.0281
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0075	0.0626	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	13.1154 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)	100 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

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: CHEMBL1718040
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 897988