TDR Targets

Basic information

Technical information

TDR Targets ID: 1248503
Name: 2-amino-5-ethyl-6-phenyl-4-thiophen-2-ylpyrid ine-3-carbonitrile
MW: 305.397 | Formula: C18H15N3S
H donors: 1 H acceptors: 2 LogP: 4.58 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCc1c(nc(c(c1c1cccs1)C#N)N)c1ccccc1
InChi: 1S/C18H15N3S/c1-2-13-16(15-9-6-10-22-15)14(11-19)18(20)21-17(13)12-7-4-3-5-8-12/h3-10H,2H2,1H3,(H2,20,21)
InChiKey: KBJRBPRENJJKMQ-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

2-amino-5-ethyl-6-phenyl-4-(2-thienyl)pyridine-3-carbonitrile
2-amino-5-ethyl-6-phenyl-4-(2-thienyl)-3-pyridinecarbonitrile
2-amino-5-ethyl-6-phenyl-4-(2-thienyl)nicotinonitrile
2-amino-5-ethyl-6-phenyl-4-thiophen-2-yl-pyridine-3-carbonitrile
STOCK4S-27551
2-Amino-5-ethyl-6-phenyl-4-thiophen-2-yl-nicotinonitrile
MLS000557612
SMR000148528

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

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
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.008	0.1696	0.1696
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1861	0.1855
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1151	0.1144
Trypanosoma cruzi	ISWI complex protein	0.0034	0.0297	1
Plasmodium vivax	hypothetical protein, conserved	0.0062	0.1151	1
Loa Loa (eye worm)	hypothetical protein	0.0157	0.4055	0.405
Brugia malayi	F/Y-rich N-terminus family protein	0.0026	0.0044	0.0059
Echinococcus multilocularis	jumonji domain containing protein	0.0086	0.1891	0.1891
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.005	0.0798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0266	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0409	0.0402
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.005	0.0798	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0203	0.5452	0.5452
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.007	0.1399	0.1399
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.005	0.0798	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0798	0.0791
Loa Loa (eye worm)	hypothetical protein	0.009	0.2022	0.2016
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0224	0.6108	0.6105
Brugia malayi	PHD-finger family protein	0.0055	0.0949	0.1543
Schistosoma mansoni	hypothetical protein	0.0062	0.1151	0.0931
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0587	0.0587
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0352	1	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.005	0.0789	0.0789
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0133	0.3308	0.3308
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0038	0.0409	0.139
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0065	0.0058
Onchocerca volvulus	Alhambra homolog	0.0062	0.1151	0.1333
Entamoeba histolytica	acyl-coA synthetase, putative	0.005	0.0798	1
Schistosoma mansoni	hypothetical protein	0.0043	0.0587	0.0353
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.005	0.0798	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0128	0.3164	0.3158
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0798	0.1295
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0409	0.0402
Echinococcus granulosus	importin subunit beta 1	0.0033	0.0266	0.0266
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0038	0.0409	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.005	0.0798	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0587	0.7078
Schistosoma mansoni	zinc finger protein	0.0034	0.0297	0.0056
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0587	0.0353
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.007	0.1399	0.1185
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0266	0.866
Brugia malayi	Bromodomain containing protein	0.0067	0.1311	0.2137
Leishmania major	4-coumarate:coa ligase-like protein	0.005	0.0798	1
Plasmodium falciparum	phd finger protein, putative	0.0062	0.1151	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.005	0.0798	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0038	0.0416	0.0178
Loa Loa (eye worm)	PHD-finger family protein	0.0046	0.0659	0.0652
Brugia malayi	hypothetical protein	0.0043	0.0587	0.0949
Giardia lamblia	PHD finger protein 15	0.0062	0.1151	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.005	0.0798	1
Loa Loa (eye worm)	bromodomain containing protein	0.0039	0.0458	0.0451
Schistosoma mansoni	hypothetical protein	0.0046	0.0659	0.0427
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.005	0.0789	0.056
Mycobacterium ulcerans	acyl-CoA synthetase	0.005	0.0798	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0062	0.1151	0.0931
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0203	0.5452	0.5452
Onchocerca volvulus		0.0255	0.7054	1
Loa Loa (eye worm)	PHD-finger family protein	0.0062	0.1151	0.1144
Echinococcus multilocularis	zinc finger protein	0.0043	0.0587	0.0587
Toxoplasma gondii	PHD-finger domain-containing protein	0.0062	0.1151	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0587	0.7078
Brugia malayi	jmjC domain containing protein	0.0203	0.5452	0.8924
Schistosoma mansoni	importin beta-1	0.0033	0.0266	0.0024
Echinococcus granulosus	lysine specific demethylase 5A	0.0079	0.1678	0.1678
Leishmania major	4-coumarate:coa ligase-like protein	0.005	0.0798	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2501	0.2495
Trichomonas vaginalis	set domain proteins, putative	0.0255	0.7054	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.1399	0.1392
Echinococcus granulosus	PHD finger protein rhinoceros	0.0062	0.1151	0.1151
Schistosoma mansoni	jumonji domain containing protein	0.0161	0.4179	0.4034
Plasmodium falciparum	importin beta, putative	0.0033	0.0266	0.1852
Echinococcus multilocularis	lysine specific demethylase 5A	0.0075	0.1548	0.1548
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0038	0.0416	0.0416
Brugia malayi	jmjC domain containing protein	0.0079	0.1678	0.2738
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0243	0.1632
Toxoplasma gondii	HEAT repeat-containing protein	0.0033	0.0266	0.1852
Plasmodium vivax	SET domain protein, putative	0.0032	0.0243	0.1632
Brugia malayi	Importin beta-1 subunit	0.0033	0.0266	0.0424
Onchocerca volvulus		0.005	0.0798	0.0815
Echinococcus granulosus	fetal alzheimer antigen falz	0.005	0.0789	0.0789
Mycobacterium ulcerans	hypothetical protein	0.005	0.0798	1
Leishmania major	4-coumarate:coa ligase-like protein	0.005	0.0798	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0133	0.3308	0.3308
Echinococcus multilocularis	peregrin	0.0067	0.1311	0.1311
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.005	0.0798	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0798	0.0791
Schistosoma mansoni	hypothetical protein	0.0352	1	1
Brugia malayi	Pre-SET motif family protein	0.0032	0.0243	0.0385
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0038	0.0416	0.0178
Entamoeba histolytica	hypothetical protein	0.0043	0.0587	0.7078
Mycobacterium ulcerans	acyl-CoA synthetase	0.005	0.0798	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0409	0.0402
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0798	0.1295
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0079	0.1678	0.1471
Brugia malayi	Bromodomain containing protein	0.0167	0.4345	0.7109
Echinococcus granulosus	jumonji domain containing protein	0.0086	0.1891	0.1891
Brugia malayi	Bromodomain containing protein	0.0085	0.1857	0.3031
Echinococcus granulosus	zinc finger protein	0.0043	0.0587	0.0587
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0798	0.1295
Brugia malayi	Pre-SET motif family protein	0.0224	0.6108	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0062	0.1151	1
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0062	0.1151	0.1151
Schistosoma mansoni	bromodomain containing protein	0.0141	0.355	0.339
Entamoeba histolytica	hypothetical protein	0.0043	0.0587	0.7078
Plasmodium vivax	acyl-CoA synthetase, putative	0.0038	0.0409	0.3166
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0587	0.0587
Loa Loa (eye worm)	jmjC domain-containing protein	0.0079	0.1678	0.1672
Brugia malayi	RNA, U transporter 1	0.0094	0.2121	0.3465
Echinococcus multilocularis	importin subunit beta 1	0.0033	0.0266	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0409	0.0402
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0079	0.1678	0.1471
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0243	0.0243
Echinococcus granulosus	peregrin	0.0067	0.1311	0.1311
Trypanosoma cruzi	ISWI complex protein	0.0034	0.0297	1
Brugia malayi	PHD-finger family protein	0.0062	0.1151	0.1874
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0409	0.0402
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0266	0.866
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0206	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0095	0.2151	0.2145
Echinococcus granulosus	histone lysine methyltransferase setb	0.007	0.1399	0.1399
Trypanosoma brucei	ISWI complex protein	0.0034	0.0297	1
Echinococcus multilocularis	snurportin 1	0.0352	1	1
Plasmodium vivax	importin-beta 2, putative	0.0033	0.0266	0.1852
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0038	0.0416	0.0416
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.008	0.1696	0.1696
Entamoeba histolytica	acyl-CoA synthetase, putative	0.005	0.0798	1
Schistosoma mansoni	zinc finger protein	0.0043	0.0587	0.0353
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.007	0.1399	0.1185
Leishmania major	hypothetical protein, conserved	0.0034	0.0297	0.3169
Schistosoma mansoni	hypothetical protein	0.0034	0.0297	0.0056
Plasmodium falciparum	acyl-CoA synthetase	0.0038	0.0409	0.3166
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.005	0.0798	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0798	0.0791
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.0798	1
Brugia malayi	hypothetical protein	0.0026	0.0065	0.0095
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0027	0.0076	0.0461
Leishmania major	importin beta-1 subunit, putative	0.0027	0.0076	0.0146

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	16.3601 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)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (binding)	25.1189 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	84.9214 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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: CHEMBL1326055

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1248503