TDR Targets

Basic information

Technical information

TDR Targets ID: 1321582
Name: [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3- [5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-me thylpyrazol-4-yl]prop-2-enoate
MW: 484.684 | Formula: C18H15Cl3F3N3O3
H donors: 1 H acceptors: 3 LogP: 5.18 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NCC(F)(F)F)COC(=O)/C=C/c1c(C)nn(c1Cl)Cc1ccc(cc1Cl)Cl
InChi: 1S/C18H15Cl3F3N3O3/c1-10-13(4-5-16(29)30-8-15(28)25-9-18(22,23)24)17(21)27(26-10)7-11-2-3-12(19)6-14(11)20/h2-6H,7-9H2,1H3,(H,25,28)/b5-4+
InChiKey: ICGMNJLFVIENQG-SNAWJCMRSA-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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-pyrazol-4-yl]prop-2-enoate
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-pyrazol-4-yl]prop-2-enoate
3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-4-pyrazolyl]prop-2-enoic acid [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ester
(E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-4-pyrazolyl]prop-2-enoic acid [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ester
3-[5-chloro-1-(2,4-dichlorobenzyl)-3-methyl-pyrazol-4-yl]acrylic acid [2-keto-2-(2,2,2-trifluoroethylamino)ethyl] ester
(E)-3-[5-chloro-1-(2,4-dichlorobenzyl)-3-methyl-pyrazol-4-yl]acrylic acid [2-keto-2-(2,2,2-trifluoroethylamino)ethyl] ester
T5284952
MLS000567082
SMR000153821

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Bacillus subtilis	4'-phosphopantetheinyl transferase ffp	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	L aminoadipate semialdehyde	Get druggable targets OG5_129301	All targets in OG5_129301
Echinococcus multilocularis	L aminoadipate semialdehyde	Get druggable targets OG5_129301	All targets in OG5_129301
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129301	All targets in OG5_129301
Schistosoma japonicum	ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative	Get druggable targets OG5_129301	All targets in OG5_129301
Onchocerca volvulus		Get druggable targets OG5_129301	All targets in OG5_129301
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	Get druggable targets OG5_129301	All targets in OG5_129301
Schistosoma japonicum	expressed protein	Get druggable targets OG5_129301	All targets in OG5_129301
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	Get druggable targets OG5_129301	All targets in OG5_129301
Cryptosporidium hominis	proteinx0005	Get druggable targets OG5_129301	All targets in OG5_129301
Cryptosporidium parvum	phosphopantetheinyl transferase	Get druggable targets OG5_129301	All targets in OG5_129301

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		4'-phosphopantetheinyl transferase ffp	224 aa	186 aa	26.3 %
Candida albicans	aminoadipate-semialdehyde dehydrogenase small subunit	4'-phosphopantetheinyl transferase ffp	224 aa	183 aa	27.3 %
Trichomonas vaginalis	conserved hypothetical protein	4'-phosphopantetheinyl transferase ffp	224 aa	197 aa	22.3 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Candida albicans	aminoadipate-semialdehyde dehydrogenase small subunit	4'-phosphopantetheinyl transferase ffp	224 aa	183 aa	27.3 %
Entamoeba histolytica	hypothetical protein	4'-phosphopantetheinyl transferase ffp	224 aa	198 aa	28.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	ATP synthase beta subunit	0.0223	0.9779	1
Chlamydia trachomatis	type III secretion system ATPase	0.0223	0.9779	0.9779
Trypanosoma cruzi	ATP synthase subunit beta, mitochondrial, putative	0.0223	0.9779	1
Toxoplasma gondii	vacuolar ATP synthase subunit b, putative	0.0092	0.3006	0.3006
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0227	1	1
Trypanosoma cruzi	V-type ATPase, A subunit, putative	0.0092	0.3006	0.3074
Trypanosoma cruzi	ATPase beta subunit, putative	0.0039	0.0273	0.0279
Brugia malayi	ATP synthase alpha chain, mitochondrial precursor, putative	0.0092	0.3006	0.3074
Wolbachia endosymbiont of Brugia malayi	transcription termination factor Rho	0.0039	0.0273	0.0273
Chlamydia trachomatis	V-type ATP synthase subunit B	0.0092	0.3006	0.3006
Mycobacterium ulcerans	transcription termination factor Rho	0.0039	0.0273	0.0273
Echinococcus granulosus	L aminoadipate semialdehyde	0.01	0.3434	0.3512
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0087	0.2719	0.2781
Trypanosoma cruzi	ATP synthase F1, alpha subunit, putative	0.0039	0.0273	0.0279
Mycobacterium leprae	PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA	0.0092	0.3006	0.3006
Treponema pallidum	V-type ATP synthase subunit B	0.0092	0.3006	0.3006
Leishmania major	ATPase beta subunit, putative	0.0223	0.9779	1
Echinococcus granulosus	geminin	0.0205	0.884	0.904
Trypanosoma brucei	V-type ATPase, A subunit, putative	0.0092	0.3006	0.3074
Toxoplasma gondii	vacuolar ATP synthase subunit A, putative	0.0092	0.3006	0.3006
Loa Loa (eye worm)	vacuolar H ATPase family member	0.0092	0.3006	0.4266
Plasmodium vivax	vacuolar ATP synthase subunit b, putative	0.0092	0.3006	0.3006
Plasmodium falciparum	ATP synthase subunit beta, mitochondrial	0.0223	0.9779	0.9779
Schistosoma mansoni	ATP synthase subunit beta vacuolar	0.0092	0.3006	0.3074
Plasmodium vivax	ATP synthase subunit beta, mitochondrial, putative	0.0223	0.9779	0.9779
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0168	0.6929	0.7085
Echinococcus granulosus	vacuolar ATP synthase subunit b	0.0092	0.3006	0.3074
Leishmania major	polypeptide deformylase-like protein, putative	0.0087	0.2719	0.2781
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0227	1	1
Trypanosoma brucei	ATP synthase subunit beta, mitochondrial	0.0223	0.9779	1
Echinococcus multilocularis	vacuolar ATP synthase subunit b	0.0092	0.3006	0.3074
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0168	0.6929	0.7085
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.01	0.3434	0.3512
Chlamydia trachomatis	transcription termination factor	0.0039	0.0273	0.0273
Trichomonas vaginalis	ATP synthase, putative	0.0053	0.096	0.3193
Wolbachia endosymbiont of Brugia malayi	ATP synthase F0F1 subunit beta	0.0223	0.9779	0.9779
Echinococcus granulosus	vacuolar H ATPase v1 sector subunit A	0.0092	0.3006	0.3074
Entamoeba histolytica	V-type ATPase, A subunit, putative	0.0092	0.3006	1
Loa Loa (eye worm)	hypothetical protein	0.0168	0.6929	0.9834
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0227	1	1
Treponema pallidum	V-type ATP synthase subunit B	0.0092	0.3006	0.3006
Schistosoma mansoni	hypothetical protein	0.0205	0.884	0.904
Trypanosoma brucei	Polypeptide deformylase 1	0.0087	0.2719	0.2781
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0168	0.6929	0.7085
Schistosoma mansoni	ATP synthase alpha subunit vacuolar	0.0092	0.3006	0.3074
Treponema pallidum	flagellum-specific ATP synthase (fliI)	0.0223	0.9779	0.9779
Trichomonas vaginalis	ATP synthase alpha subunit mitochondrial, putative	0.0092	0.3006	1
Trypanosoma brucei	Peptide deformylase 2	0.0087	0.2719	0.2781
Echinococcus multilocularis	ATP synthase subunit alpha, mitochondrial	0.0092	0.3006	0.3074
Loa Loa (eye worm)	hypothetical protein	0.01	0.3434	0.4874
Mycobacterium tuberculosis	Probable ATP synthase beta chain AtpD	0.0223	0.9779	0.9773
Plasmodium vivax	ATP synthase alpha chain, putative	0.0092	0.3006	0.3006
Brugia malayi	ATP synthase beta chain, mitochondrial precursor, putative	0.0223	0.9779	1
Plasmodium falciparum	peptide deformylase	0.0227	1	1
Toxoplasma gondii	ATP synthase beta subunit ATP-B	0.0223	0.9779	0.9779
Plasmodium falciparum	ATP synthase F1, alpha subunit	0.0092	0.3006	0.3006
Mycobacterium tuberculosis	Probable ATP synthase alpha chain AtpA	0.0092	0.3006	0.281
Plasmodium vivax	vacuolar ATP synthase catalytic subunit A, putative	0.0092	0.3006	0.3006
Trichomonas vaginalis	ATP synthase, putative	0.0092	0.3006	1
Treponema pallidum	transcription termination factor Rho	0.0039	0.0273	0.0273
Trypanosoma cruzi	V-type ATPase, A subunit, putative	0.0092	0.3006	0.3074
Onchocerca volvulus		0.01	0.3434	1
Echinococcus multilocularis	geminin	0.0205	0.884	0.904
Leishmania major	ATPase beta subunit, putative	0.0223	0.9779	1
Trypanosoma brucei	Vacuolar proton pump subunit B, putative	0.0092	0.3006	0.3074
Treponema pallidum	V-type ATP synthase subunit A	0.0092	0.3006	0.3006
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0273	0.0387
Trichomonas vaginalis	ATP synthase beta subunit, putative	0.0092	0.3006	1
Giardia lamblia	Vacuolar ATP synthase subunit B	0.0092	0.3006	1
Mycobacterium ulcerans	F0F1 ATP synthase subunit alpha	0.0092	0.3006	0.3006
Mycobacterium leprae	PROBABLE ATP SYNTHASE BETA CHAIN ATPD	0.0223	0.9779	0.9779
Leishmania major	vacuolar ATP synthase catalytic subunit A, putative	0.0092	0.3006	0.3074
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0087	0.2719	0.2781
Schistosoma mansoni	hypothetical protein	0.0205	0.884	0.904
Plasmodium falciparum	V-type proton ATPase catalytic subunit A	0.0092	0.3006	0.3006
Echinococcus granulosus	ATP synthase subunit alpha mitochondrial	0.0092	0.3006	0.3074
Treponema pallidum	V-type ATP synthase subunit A	0.0092	0.3006	0.3006
Entamoeba histolytica	vacuolar ATP synthase subunit B, putative	0.0053	0.096	0.3193
Leishmania major	ATPase alpha subunit	0.0039	0.0273	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0168	0.6929	0.9834
Wolbachia endosymbiont of Brugia malayi	ATP synthase F0F1 subunit alpha	0.0092	0.3006	0.3006
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0168	0.6929	0.7085
Trypanosoma brucei	ATP synthase F1, alpha subunit	0.0039	0.0273	0.0279
Entamoeba histolytica	V-type ATPase, B subunit, putative	0.0092	0.3006	1
Trypanosoma cruzi	V-type proton ATPase subunit B, putative	0.0092	0.3006	0.3074
Brugia malayi	vacuolar ATP synthase catalytic subunit A, osteoclast isoform	0.0092	0.3006	0.3074
Echinococcus granulosus	ATP synthase subunit beta mitochondrial	0.0223	0.9779	1
Chlamydia trachomatis	V-type ATP synthase subunit A	0.0092	0.3006	0.3006
Echinococcus multilocularis	L aminoadipate semialdehyde	0.01	0.3434	0.3512
Echinococcus multilocularis	vacuolar H+ ATPase v1 sector subunit A	0.0092	0.3006	0.3074
Echinococcus multilocularis	ATP synthase subunit beta, mitochondrial	0.0223	0.9779	1
Chlamydia trachomatis	type III secretion system ATP synthase	0.0092	0.3006	0.3006
Brugia malayi	vacuolar ATP synthase subunit B	0.0092	0.3006	0.3074
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0168	0.6929	0.7085
Plasmodium vivax	peptide deformylase, putative	0.0227	1	1
Giardia lamblia	Vacuolar ATP synthase catalytic subunit A	0.0092	0.3006	1
Mycobacterium ulcerans	peptide deformylase	0.0227	1	1
Leishmania major	vacuolar ATP synthase subunit b, putative	0.0092	0.3006	0.3074
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0087	0.2719	0.2781
Leishmania major	ATPase alpha subunit	0.0039	0.0273	0.0279
Toxoplasma gondii	hypothetical protein	0.0227	1	1
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0087	0.2719	0.2781
Mycobacterium leprae	PROBABLE TRANSCRIPTION TERMINATION FACTOR RHO HOMOLOG	0.0039	0.0273	0.0273
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.01	0.3434	0.3512
Treponema pallidum	polypeptide deformylase (def)	0.0227	1	1
Loa Loa (eye worm)	vacuolar ATP synthase subunit B	0.0092	0.3006	0.4266
Trypanosoma cruzi	Vacuolar proton pump subunit B, putative	0.0092	0.3006	0.3074
Loa Loa (eye worm)	ATP synthase subunit beta	0.017	0.7046	1
Trypanosoma brucei	ATP synthase F1, alpha subunit	0.0039	0.0273	0.0279
Schistosoma mansoni	ATP synthase alpha subunit mitochondrial	0.0092	0.3006	0.3074
Mycobacterium ulcerans	F0F1 ATP synthase subunit beta	0.0223	0.9779	0.9779
Plasmodium falciparum	V-type proton ATPase subunit B	0.0092	0.3006	0.3006

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	79.4328 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

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: CHEMBL1439078

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1321582