TDR Targets

Basic information

Technical information

TDR Targets ID: 833355
Name: 3-phenyl-2-pyrrol-1-yl-N-[4-(trifluoromethyl) phenyl]propanamide
MW: 358.357 | Formula: C20H17F3N2O
H donors: 1 H acceptors: 1 LogP: 4.54 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(n1cccc1)Cc1ccccc1)Nc1ccc(cc1)C(F)(F)F
InChi: 1S/C20H17F3N2O/c21-20(22,23)16-8-10-17(11-9-16)24-19(26)18(25-12-4-5-13-25)14-15-6-2-1-3-7-15/h1-13,18H,14H2,(H,24,26)
InChiKey: ZDRLRENTNHDPNY-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-phenyl-2-(1-pyrrolyl)-N-[4-(trifluoromethyl)phenyl]propanamide
3-phenyl-2-pyrrol-1-yl-N-[4-(trifluoromethyl)phenyl]propionamide
C737-0543
NCGC00112632-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	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)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0199	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0199	0.0707
Brugia malayi	RNA binding protein	0.0076	0.081	0.2876
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0119	0.139
Echinococcus granulosus	tumor protein p63	0.0408	0.4836	0.4836
Loa Loa (eye worm)	RNA binding protein	0.0076	0.081	0.2876
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0092	0.0092
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1631	0.5796
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0199	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.055	0.1953
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0000029277	0.0000029277
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.055	0.1953
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.081	0.2876
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0092	0.0328
Giardia lamblia	Kinase, CDC7	0.0242	0.2815	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0119	0.0421
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0092	0.0092
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0199	1
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.081	0.2876
Echinococcus multilocularis	Smad4	0.001	0.0000029277	0.0000029277
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0000029277	0.0000029277
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0219	0.0778
Echinococcus granulosus	CDC7 cell division cycle 7	0.0242	0.2815	0.2815
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0092	0.0328
Brugia malayi	Protein kinase domain containing protein	0.0242	0.2815	1
Brugia malayi	N-terminal motif family protein	0.02	0.2304	0.8184
Schistosoma mansoni	smad1 5 8 and	0.001	0.0000029277	0.0000029277
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.081	0.2876
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0219	1
Onchocerca volvulus		0.0242	0.2815	1
Echinococcus multilocularis	microtubule associated protein 2	0.0833	1	1
Onchocerca volvulus		0.0026	0.0199	0.0707
Echinococcus multilocularis	tumor protein p63	0.0408	0.4836	0.4836
Schistosoma mansoni	smad1 5 8 and	0.001	0.0000029277	0.0000029277
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0199	1
Echinococcus granulosus	tar DNA binding protein	0.0076	0.081	0.081
Loa Loa (eye worm)	hypothetical protein	0.002	0.0119	0.0421
Echinococcus granulosus	smad	0.001	0.0000029277	0.0000029277
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0199	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0000029277	0.0000029277
Brugia malayi	hypothetical protein	0.0028	0.0219	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0338	0.1201
Loa Loa (eye worm)	hypothetical protein	0.02	0.2304	0.8184
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0219	0.5
Echinococcus granulosus	GPCR family 2	0.0017	0.0092	0.0092
Brugia malayi	MH2 domain containing protein	0.0144	0.1631	0.5796
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0092	0.0092
Echinococcus multilocularis	CDC7 cell division cycle 7	0.0242	0.2815	0.2815
Schistosoma mansoni	hypothetical protein	0.0017	0.0092	0.0092
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0219	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.081	0.081
Onchocerca volvulus		0.0242	0.2815	1
Schistosoma mansoni	hypothetical protein	0.0012	0.0032	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0199	0.0707
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.02	0.2304	0.8184
Schistosoma mansoni	hypothetical protein	0.0017	0.0092	0.0092
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0199	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0092	0.0092
Schistosoma mansoni	hypothetical protein	0.0187	0.2155	0.2155
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0606	0.0606
Leishmania major	hypothetical protein, conserved	0.0028	0.0219	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0199	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0219	1
Schistosoma mansoni	smad	0.001	0.0000029277	0.0000029277
Schistosoma mansoni	microtubule-associated protein tau	0.0833	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.081	0.081
Loa Loa (eye worm)	hypothetical protein	0.006	0.0606	0.2153
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0199	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0219	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0119	0.0421
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0199	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.081	0.081
Schistosoma mansoni	hypothetical protein	0.0187	0.2155	0.2155
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.055	0.1953
Echinococcus granulosus	geminin	0.0187	0.2155	0.2155
Echinococcus multilocularis	smad	0.001	0.0000029277	0.0000029277
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0199	0.0707
Schistosoma mansoni	serine/threonine protein kinase	0.0242	0.2815	0.2815
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0199	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0338	0.0338
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1631	0.5796
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.0032	0.0032
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0338	0.1201
Echinococcus multilocularis	geminin	0.0187	0.2155	0.2155
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0199	0.0707
Loa Loa (eye worm)	CDC7 protein kinase	0.0242	0.2815	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0199	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0199	0.0707
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0219	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0092	0.0328
Onchocerca volvulus		0.006	0.0606	0.2153
Schistosoma mansoni	smad1 5 8 and	0.001	0.0000029277	0.0000029277
Loa Loa (eye worm)	hypothetical protein	0.002	0.0119	0.0421
Trichomonas vaginalis	CMGC family protein kinase	0.0242	0.2815	0.5
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.0032	0.0032
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0119	0.5
Brugia malayi	hypothetical protein	0.0018	0.0099	0.0352
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0092	0.0092
Trichomonas vaginalis	CMGC family protein kinase	0.0242	0.2815	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0199	0.0707
Brugia malayi	TAR-binding protein	0.0076	0.081	0.2876
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.081	0.081
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0000029277	0.0000029277
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0199	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0199	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0242	0.2815	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0092	0.0328
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.081	0.081
Schistosoma mansoni	hypothetical protein	0.0017	0.0092	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0055	0.055	0.1953
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0199	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0092	0.0092
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0219	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0199	1
Schistosoma mansoni	Smad4	0.001	0.0000029277	0.0000029277
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0000029277	0.0000029277
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.081	0.081
Echinococcus granulosus	Smad4	0.001	0.0000029277	0.0000029277
Loa Loa (eye worm)	hypothetical protein	0.002	0.0119	0.0421

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	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)	70.7946 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 79.4328 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1397330
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 833355