Detailed information for compound 1877473

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.442 | Formula: C18H20N4O2S
  • H donors: 1 H acceptors: 3 LogP: 2.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(SC/C(=C(\C(=N)C)/C#N)/O)nc2c(c1=O)cccc2
  • InChi: 1S/C18H20N4O2S/c1-3-4-9-22-17(24)13-7-5-6-8-15(13)21-18(22)25-11-16(23)14(10-19)12(2)20/h5-8,20,23H,3-4,9,11H2,1-2H3/b16-14+,20-12?
  • InChiKey: BRJACYJNKWQTLV-JCZQYWQXSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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 aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi RNA binding protein 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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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 guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) TAR-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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
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
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
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
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0822 0.0822
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0822 0.0822
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0822 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0822 0.0822
Onchocerca volvulus 0.0012 0.0822 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9547 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.6965 0.6965
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0822 0.0822
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0822 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0.0822 0.0822
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0822 0.0822
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9547 0.9547
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0822 0.0822
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0822 0.0822
Brugia malayi nuclear hormone receptor 0.0012 0.0822 0.0822
Brugia malayi steroid hormone receptor 0.0012 0.0822 0.0822
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0822 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0822 0.0822
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0822 0.0822
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0822 0.0822
Brugia malayi ecdysteroid receptor 0.0012 0.0822 0.0822
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0822 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0822 0.0822
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0822 0.0822
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0822 0.0822
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0822 0.0822
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.9547 0.9547
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0822 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0822 0.0822
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0822 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0822 0.0822
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0822 0.0822
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0822 0.0822
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9547 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0822 0.0822
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0822 0.0822
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6965 0.6965
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.9547 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0822 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0822 0.0822
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.9547 0.9547
Schistosoma mansoni coup transcription factor 0.0012 0.0822 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0822 0.0822
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9547 0.9547
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0822 0.0822
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0822 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0822 0.0822
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0822 0.0822
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0822 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0822 0.0822
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0822 0.0822
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6965 0.6965
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6965 0.6965
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.9547 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0822 0.0822
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0822 0.0822
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0822 0.0822
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0822 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0822 0.0822
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0822 0.0822
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0822 0.0822
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0822 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6965 0.6965
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0822 0.0822
Brugia malayi TAR-binding protein 0.0076 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0822 0.0822
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9547 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6965 0.6965
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0822 0.0822
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0822 0.0822
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0822 0.0822
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6965 0.6965
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.6965 0.6965
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0822 0.0822
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0822 0.0822
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.9547 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0822 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0822 0.0822
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0822 0.0822
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0822 0.0822
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0822 0.0822
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0822 0.0822
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0822 0.0822
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0822 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0822 0.0822
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0822 0.0822
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6965 0.6965
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0822 0.0822
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0822 0.0822
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0822 0.0822
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0822 0.0822

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 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) 5.8584 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 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) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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) 23.1093 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) 23.1093 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 for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] 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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