TDR Targets

Basic information

Technical information

TDR Targets ID: 1758742
Name: 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidi n-2-ylpiperazin-1-yl)butan-2-yl]benzamide
MW: 381.471 | Formula: C21H27N5O2
H donors: 1 H acceptors: 4 LogP: 2.66 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC([C@@H](C(=O)N1CCN(CC1)c1ncccn1)NC(=O)c1ccc(cc1)C)C
InChi: 1S/C21H27N5O2/c1-15(2)18(24-19(27)17-7-5-16(3)6-8-17)20(28)25-11-13-26(14-12-25)21-22-9-4-10-23-21/h4-10,15,18H,11-14H2,1-3H3,(H,24,27)/t18-/m0/s1
InChiKey: ABIAWPQQMMTKEX-SFHVURJKSA-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-methyl-N-[(1S)-2-methyl-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)propyl]benzamide
4-methyl-N-[(1S)-2-methyl-1-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]propyl]benzamide
ZINC06648504
T5388570

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
Mycobacterium ulcerans	proline iminopeptidase PIP	0.0037	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0037	0.011	0.027
Loa Loa (eye worm)	hypothetical protein	0.0313	0.2012	0.4932
Mycobacterium ulcerans	lignin peroxidase LipJ	0.0037	0.011	0.011
Trypanosoma brucei	lipase domain protein, putative	0.0612	0.4079	1
Echinococcus multilocularis	microtubule associated protein 2	0.0804	0.5397	1
Trypanosoma brucei	lipase domain protein, putative	0.0612	0.4079	1
Trichomonas vaginalis	lipase containing protein, putative	0.0612	0.4079	1
Mycobacterium tuberculosis	Possible hydrolase	0.0292	0.1867	0.1916
Trichomonas vaginalis	lipase containing protein, putative	0.0612	0.4079	1
Onchocerca volvulus	Epoxide hydrolase 1 homolog	0.0037	0.011	0.0153
Mycobacterium ulcerans	lipase/esterase	0.0037	0.011	0.011
Mycobacterium ulcerans	short chain dehydrogenase	0.0037	0.011	0.011
Onchocerca volvulus	Transmembrane 9 superfamily member 4 homolog	0.0074	0.037	0.0797
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0048	0.0048
Leishmania major	hydrolase-like protein,esterase-like protein	0.0037	0.011	0.0153
Echinococcus multilocularis	acyl protein thioesterase 1	0.0119	0.0676	0.107
Loa Loa (eye worm)	abhydrolase domain-containing protein 2	0.0037	0.011	0.027
Mycobacterium ulcerans	hydrolase	0.0037	0.011	0.011
Mycobacterium tuberculosis	Probable haloalkane dehalogenase	0.0052	0.0217	0.0223
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.011	0.0547
Plasmodium vivax	alpha/beta hydrolase, putative	0.0313	0.2012	1
Brugia malayi	Lipase family protein	0.0612	0.4079	1
Wolbachia endosymbiont of Brugia malayi	esterase	0.0119	0.0676	0.5
Entamoeba histolytica	alpha/beta hydrolase domain protein, putative	0.0037	0.011	1
Mycobacterium tuberculosis	Probable exported protease	0.0037	0.011	0.0113
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0048	0.0049
Trypanosoma cruzi	Alpha/beta hydrolase family, putative	0.0292	0.1867	0.4428
Mycobacterium leprae	Possible short-chain dehydrogenase EphD	0.0037	0.011	1
Mycobacterium ulcerans	epoxide hydrolase EphA	0.0037	0.011	0.011
Mycobacterium leprae	POSSIBLE EPOXIDE HYDROLASE EPHE (EPOXIDE HYDRATASE) (ARENE-OXIDE HYDRATASE)	0.0037	0.011	1
Schistosoma mansoni	family S33 non-peptidase homologue (S33 family)	0.0313	0.2012	0.3597
Mycobacterium tuberculosis	4,9-DHSA hydrolase	0.1435	0.9748	1
Mycobacterium tuberculosis	Possible epoxide hydrolase EphF (epoxide hydratase) (arene-oxide hydratase)	0.0037	0.011	0.0113
Leishmania major	hypothetical protein, conserved	0.0612	0.4079	1
Brugia malayi	alpha/beta hydrolase	0.0037	0.011	0.0153
Toxoplasma gondii	phospholipase/carboxylesterase	0.0119	0.0676	0.3219
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0048	0.0048
Mycobacterium tuberculosis	Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase)	0.0037	0.011	0.0113
Mycobacterium ulcerans	acyl-CoA synthetase	0.0038	0.0118	0.0118
Trypanosoma cruzi	hypothetical protein, conserved	0.0612	0.4079	1
Leishmania major	serine peptidase, putative,serine peptidase, Clan SC, Family S9D	0.0037	0.011	0.0153
Mycobacterium tuberculosis	Probable homoserine O-acetyltransferase MetA (homoserine O-trans-acetylase) (homoserine transacetylase) (HTA)	0.0037	0.011	0.0113
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0048	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0048	0.0118
Mycobacterium ulcerans	homoserine O-acetyltransferase	0.0037	0.011	0.011
Mycobacterium ulcerans	epoxide hydrolase EphE	0.0037	0.011	0.011
Loa Loa (eye worm)	lipase	0.0612	0.4079	1
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.011	0.0547
Echinococcus granulosus	abhydrolase domain containing protein 11	0.0313	0.2012	0.3597
Leishmania major	hypothetical protein, conserved	0.0037	0.011	0.0153
Entamoeba histolytica	alpha/beta hydrolase fold protein, putative	0.0037	0.011	1
Brugia malayi	Hypothetical 54.7 kDa protein F37A4.1 in chromosome III	0.0037	0.011	0.0153
Mycobacterium ulcerans	exported protease	0.0037	0.011	0.011
Mycobacterium ulcerans	exported protease	0.0037	0.011	0.011
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0048	0.0048
Schistosoma mansoni	acyl-protein thioesterase 12 (lysophospholipase III)	0.0119	0.0676	0.107
Brugia malayi	UPF0017 protein CG3488	0.0037	0.011	0.0153
Mycobacterium ulcerans	hypothetical protein	0.0037	0.011	0.011
Mycobacterium ulcerans	hydrolase	0.0037	0.011	0.011
Leishmania major	lysophospholipase, putative	0.0119	0.0676	0.1557
Mycobacterium ulcerans	bromoperoxidase BpoC	0.0037	0.011	0.011
Trypanosoma cruzi	Alpha/beta hydrolase family, putative	0.0292	0.1867	0.4428
Plasmodium falciparum	alpha/beta hydrolase, putative	0.0313	0.2012	1
Mycobacterium ulcerans	haloalkane dehalogenase	0.0037	0.011	0.011
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0048	0.0048
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.011	0.0547
Mycobacterium tuberculosis	Possible epoxide hydrolase EphE (epoxide hydratase) (arene-oxide hydratase)	0.0037	0.011	0.0113
Giardia lamblia	ENC6 protein	0.0037	0.011	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0048	0.0048
Brugia malayi	hydrolase, alpha/beta fold family protein	0.0037	0.011	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0048	0.0118
Trypanosoma brucei	lysophospholipase, putative	0.0119	0.0676	0.1425
Mycobacterium ulcerans	hydrolase	0.0292	0.1867	0.1867
Entamoeba histolytica	hypothetical protein	0.0037	0.011	1
Echinococcus granulosus	microtubule associated protein 2	0.0804	0.5397	1
Schistosoma mansoni	acyl-protein thioesterase 12 (lysophospholipase III)	0.0119	0.0676	0.107
Trypanosoma cruzi	lysophospholipase, putative	0.0119	0.0676	0.1425
Brugia malayi	Alpha/beta hydrolase	0.0037	0.011	0.0153
Trypanosoma brucei	Alpha/beta hydrolase family, putative	0.0292	0.1867	0.4428
Mycobacterium tuberculosis	Possible haloalkane dehalogenase	0.0052	0.0217	0.0223
Leishmania major	hydrolase, alpha/beta fold family-like protein	0.0037	0.011	0.0153
Mycobacterium ulcerans	peroxidase BpoB	0.0037	0.011	0.011
Mycobacterium tuberculosis	Probable carboxylesterase CaeA	0.0037	0.011	0.0113
Trypanosoma cruzi	lysophospholipase, putative	0.0119	0.0676	0.1425
Mycobacterium ulcerans	haloalkane dehalogenase	0.0037	0.011	0.011
Brugia malayi	hydrolase, alpha/beta fold family protein	0.0292	0.1867	0.4513
Leishmania major	hydrolase, alpha/beta fold family, putative	0.0037	0.011	0.0153
Mycobacterium ulcerans	epoxide hydrolase EphB	0.0037	0.011	0.011
Mycobacterium tuberculosis	Possible peroxidase BpoB (non-haem peroxidase)	0.0037	0.011	0.0113
Chlamydia trachomatis	lysophospholipase esterase	0.0119	0.0676	1
Mycobacterium ulcerans	epoxide hydrolase EphF	0.0037	0.011	0.011
Echinococcus multilocularis	abhydrolase domain containing protein 11	0.0313	0.2012	0.3597
Leishmania major	hypothetical protein, conserved	0.0037	0.011	0.0153
Echinococcus granulosus	acyl protein thioesterase 12	0.0119	0.0676	0.107
Leishmania major	hydrolase-like protein,esterase-like protein	0.0037	0.011	0.0153
Trypanosoma cruzi	hypothetical protein, conserved	0.0612	0.4079	1
Echinococcus multilocularis	acyl protein thioesterase 12	0.0119	0.0676	0.107
Echinococcus granulosus	acyl protein thioesterase 1	0.0119	0.0676	0.107
Leishmania major	hypothetical protein, conserved	0.0292	0.1867	0.4513
Loa Loa (eye worm)	ab-hydrolase associated lipase region family protein	0.0037	0.011	0.027
Loa Loa (eye worm)	hydrolase	0.0037	0.011	0.027
Mycobacterium ulcerans	hypothetical protein	0.0037	0.011	0.011
Toxoplasma gondii	hydrolase, alpha/beta fold family protein	0.0292	0.1867	1
Mycobacterium leprae	POSSIBLE SECRETED PROTEASE	0.0037	0.011	1
Mycobacterium tuberculosis	Possible haloalkane dehalogenase DhaA (1-chlorohexane halidohydrolase)	0.0037	0.011	0.0113
Schistosoma mansoni	microtubule-associated protein tau	0.0804	0.5397	1
Onchocerca volvulus		0.0612	0.4079	1
Mycobacterium tuberculosis	Possible short-chain dehydrogenase EphD	0.0037	0.011	0.0113
Schistosoma mansoni	acyl-protein thioesterase 12 (lysophospholipase III)	0.0119	0.0676	0.107
Loa Loa (eye worm)	phospholipase/Carboxylesterase	0.0119	0.0676	0.1657
Plasmodium falciparum	epoxide hydrolase 1	0.0037	0.011	0.0547
Brugia malayi	hydrolase, alpha/beta fold family protein	0.0037	0.011	0.0153
Onchocerca volvulus	Lipase homolog	0.0037	0.011	0.0153
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0048	0.0048
Mycobacterium leprae	Probable exported protease	0.0037	0.011	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.037	0.0654
Mycobacterium tuberculosis	Probable oxidoreductase	0.0052	0.0217	0.0223
Mycobacterium leprae	Probable exported protease	0.0037	0.011	1
Leishmania major	hydrolase-like protein	0.0037	0.011	0.0153
Mycobacterium ulcerans	oxidoreductase	0.0037	0.011	0.011
Mycobacterium leprae	Probable homoserine o-acetyltransferase MetA	0.0037	0.011	1
Plasmodium falciparum	acid cluster protein 33 homologue, putative	0.0037	0.011	0.0547
Mycobacterium ulcerans	lipase/esterase	0.0037	0.011	0.011
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0048	0.0048
Mycobacterium tuberculosis	Conserved protein	0.0052	0.0217	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0048	0.0118
Mycobacterium ulcerans	hypothetical protein	0.0037	0.011	0.011
Mycobacterium ulcerans	hypothetical protein	0.0037	0.011	0.011
Brugia malayi	Phospholipase/Carboxylesterase family protein	0.0119	0.0676	0.1557
Mycobacterium ulcerans	non-heme haloperoxidase Hpx	0.0037	0.011	0.011
Onchocerca volvulus	Lipase homolog	0.0037	0.011	0.0153
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.0612	0.4079	0.7507
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.0612	0.4079	0.7507
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0048	0.0048

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	56.2341 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2356735

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1758742