Detailed information for compound 1888830

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.833 | Formula: C19H18ClN5
  • H donors: 1 H acceptors: 3 LogP: 4.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC/C(=N/Nc1ccc(cc1)Cl)/c1cnnc(n1)c1ccccc1
  • InChi: 1S/C19H18ClN5/c1-2-6-17(24-23-16-11-9-15(20)10-12-16)18-13-21-25-19(22-18)14-7-4-3-5-8-14/h3-5,7-13,23H,2,6H2,1H3/b24-17-
  • InChiKey: SIOLBGSBZDJHGG-ULJHMMPZSA-N  


Substructure search Similarity search

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 estrogen receptor 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta 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) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
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 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
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
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 ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus 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
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi 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
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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Schistosoma mansoni hypothetical protein 0.0043 0.453 0.3787
Leishmania major DNA polymerase eta, putative 0.0038 0.3628 0.4775
Entamoeba histolytica hypothetical protein 0.0043 0.453 1
Brugia malayi TAR-binding protein 0.0076 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6482 0.6003
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.1197 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.6288 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1197 0.1904
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.6482 0.6003
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1197 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1197 0.1904
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6482 0.6003
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1197 0.1904
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1197 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.6288 0.5783
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.453 0.3787
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1197 0.1904
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.3628 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1197 0.5
Leishmania major DNA polymerase eta, putative 0.0054 0.6288 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1197 0.1904
Echinococcus multilocularis dna polymerase eta 0.0054 0.6288 0.5783
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1197 0.1904
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Trypanosoma brucei unspecified product 0.0023 0.1197 0.1904
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.6482 0.6003
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Brugia malayi hypothetical protein 0.0043 0.453 0.3787
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.453 0.3787
Schistosoma mansoni DNA polymerase eta 0.0054 0.6288 0.5783
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.3628 0.4775
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6482 0.6003
Echinococcus granulosus dna polymerase eta 0.0054 0.6288 0.5783
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6482 0.6003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6482 0.6003
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1197 0.1904
Entamoeba histolytica hypothetical protein 0.0043 0.453 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.6288 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6482 0.6003
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1197 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1197 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1197 0.1904
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.1197 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1197 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1197 0.1904
Giardia lamblia DINP protein human, muc B family 0.0023 0.1197 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1197 0.1904
Entamoeba histolytica hypothetical protein 0.0043 0.453 1
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.6288 0.5783
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1197 0.1904
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6482 0.6003
Entamoeba histolytica hypothetical protein 0.0043 0.453 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.453 0.3787

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.85288 um PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)] ChEMBL. No reference
Potency (functional) 2.8184 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) 5.6234 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 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) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 89.1251 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

Bibliographic References

No literature references available for this target.

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