Detailed information for compound 1313590

Basic information

Technical information
  • TDR Targets ID: 1313590
  • Name: 5-amino-4-cyano-N,N-diethyl-3-methylthiophene -2-carboxamide
  • MW: 237.321 | Formula: C11H15N3OS
  • H donors: 1 H acceptors: 2 LogP: 2.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)c1sc(c(c1C)C#N)N)CC
  • InChi: 1S/C11H15N3OS/c1-4-14(5-2)11(15)9-7(3)8(6-12)10(13)16-9/h4-5,13H2,1-3H3
  • InChiKey: HNCPUGCSLAOXGJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-amino-4-cyano-N,N-diethyl-3-methyl-thiophene-2-carboxamide
  • 5-amino-4-cyano-N,N-diethyl-3-methyl-2-thiophenecarboxamide
  • MLS000108445
  • SMR000104402
  • ZINC00035740
  • AK-968/37166365
  • Oprea1_315638
  • SBB000756
  • TimTec1_000404

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0187 0.4413 0.4413
Trypanosoma brucei protein kinase, putative 0.0062 0.021 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.021 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.021 0.5
Brugia malayi nuclear hormone receptor family member nhr-6 0.0167 0.3743 0.3743
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0187 0.4413 0.4413
Echinococcus granulosus thyroid hormone receptor alpha 0.0167 0.3743 0.3743
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.021 0.5
Echinococcus granulosus nuclear receptor nhr 48 0.0167 0.3743 0.3743
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.021 0.021
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0167 0.3743 0.3743
Brugia malayi MAP kinase sur-1 0.0062 0.021 0.021
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.021 0.021
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743
Brugia malayi nuclear receptor NHR-67 0.0167 0.3743 0.3743
Schistosoma mansoni nuclear receptor nhr-48 0.0167 0.3743 0.3743
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0167 0.3743 0.3743
Schistosoma mansoni nuclear receptor 0.0167 0.3743 0.3743
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0167 0.3743 0.3743
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0167 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0187 0.4413 0.4413
Loa Loa (eye worm) DR-78 0.0167 0.3743 0.3743
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0167 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0187 0.4413 0.4413
Loa Loa (eye worm) cytochrome P450 family protein 0.0074 0.0632 0.0632
Brugia malayi Nuclear hormone receptor E75 0.0167 0.3743 0.3743
Brugia malayi tailless protein 0.0167 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0187 0.4413 0.4413
Loa Loa (eye worm) nuclear receptor NHR-67 0.0167 0.3743 0.3743
Schistosoma mansoni nuclear receptor 0.0167 0.3743 0.3743
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.021 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.021 0.021
Brugia malayi hypothetical protein 0.0187 0.4413 0.4413
Echinococcus multilocularis nuclear receptor nhr 48 0.0167 0.3743 0.3743
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.021 0.5
Brugia malayi hypothetical protein 0.0167 0.3743 0.3743
Schistosoma mansoni nuclear hormone receptor 0.0167 0.3743 0.3743
Brugia malayi nuclear hormone receptor 0.0167 0.3743 0.3743
Echinococcus granulosus Nuclear hormone receptor HR96 0.0167 0.3743 0.3743
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0187 0.4413 0.4413
Echinococcus granulosus Nuclear hormone receptor HR96 0.0167 0.3743 0.3743
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0167 0.3743 0.3743
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.021 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.021 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0167 0.3743 0.3743
Brugia malayi nuclear hormone receptor family member odr-7 0.0167 0.3743 0.3743
Brugia malayi hypothetical protein 0.0167 0.3743 0.3743
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0167 0.3743 0.3743
Brugia malayi Nuclear hormone receptor-like 1 0.0187 0.4413 0.4413
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.7491 0.7491
Brugia malayi nuclear receptor RXR 0.0187 0.4413 0.4413
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.021 0.021
Brugia malayi hypothetical protein 0.0187 0.4413 0.4413
Brugia malayi conserved hypotetical protein 0.0167 0.3743 0.3743
Schistosoma mansoni nuclear hormone receptor 0.0167 0.3743 0.3743
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.021 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.021 0.021
Loa Loa (eye worm) nuclear hormone receptor 0.0167 0.3743 0.3743
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0187 0.4413 0.4413
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0187 0.4413 0.4413
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.021 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743
Brugia malayi nuclear receptor NHR-88 0.0167 0.3743 0.3743
Brugia malayi nuclear receptor RXR 0.0167 0.3743 0.3743
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.021 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.021 0.5
Brugia malayi ecdysone receptor 0.0167 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0167 0.3743 0.3743
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0187 0.4413 0.4413
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743
Brugia malayi Nuclear hormone receptor-like 1 0.0187 0.4413 0.4413
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.021 0.5
Brugia malayi orphan nuclear receptor NR2E1 0.0167 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0187 0.4413 0.4413
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.021 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743
Brugia malayi Nuclear hormone receptor E75 0.0167 0.3743 0.3743
Brugia malayi follicle stimulating hormone receptor 0.028 0.7491 0.7491
Brugia malayi Cytochrome P450 family protein 0.0074 0.0632 0.0632
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0167 0.3743 0.3743
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.021 0.021
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0167 0.3743 0.3743
Schistosoma mansoni zinc finger protein 0.0167 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0167 0.3743 0.3743

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.02 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.1259 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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

Bibliographic References

No literature references available for this target.

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