Detailed information for compound 443719

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.876 | Formula: C23H19ClN4O2
  • H donors: 0 H acceptors: 3 LogP: 3.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C=CC2N1Cc1ccccc1N(C2)C(=O)c1ccc(cc1Cl)n1ccc(n1)C
  • InChi: 1S/C23H19ClN4O2/c1-15-10-11-28(25-15)17-6-8-19(20(24)12-17)23(30)27-14-18-7-9-22(29)26(18)13-16-4-2-3-5-21(16)27/h2-12,18H,13-14H2,1H3
  • InChiKey: YKPFCEJADVPWEA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0293 0.239 0.8345
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.035 0.308 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.033 0.284 0.9222
Echinococcus granulosus protein kinase 0.013 0.0417 0.1355
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.013 0.0417 0.0417
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0131 0.0423 1
Trichomonas vaginalis CMGC family protein kinase 0.0124 0.0337 0.797
Schistosoma mansoni serine/threonine protein kinase 0.033 0.284 0.534
Onchocerca volvulus 0.0303 0.2507 0.8775
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.033 0.284 0.9222
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0131 0.0423 1
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0131 0.0423 1
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0131 0.0423 0.0423
Loa Loa (eye worm) CDC7 protein kinase 0.0124 0.0337 0.0337
Trypanosoma brucei protein kinase, putative 0.0106 0.012 0.2833
Brugia malayi Homeodomain interacting protein kinase protein 1 0.035 0.308 0.308
Entamoeba histolytica protein kinase domain containing protein 0.0106 0.012 0.0389
Giardia lamblia Kinase, CMGC CLK 0.0131 0.0423 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0131 0.0423 1
Schistosoma mansoni serine/threonine protein kinase 0.0124 0.0337 0.0634
Onchocerca volvulus 0.0124 0.0337 0.0799
Brugia malayi Protein kinase domain containing protein 0.0131 0.0423 0.0423
Entamoeba histolytica protein kinase, putative 0.0106 0.012 0.0389
Giardia lamblia Kinase, CMGC GSK 0.0106 0.012 0.2833
Echinococcus multilocularis 0.0121 0.0306 0.0995
Echinococcus multilocularis 0.013 0.0417 0.1355
Echinococcus multilocularis dual specificity protein kinase clk2 0.0131 0.0423 0.1374
Schistosoma mansoni protein kinase 0.0181 0.103 0.1937
Plasmodium falciparum glycogen synthase kinase 3 0.0106 0.012 0.2833
Echinococcus granulosus homeodomain interacting protein kinase 3 0.035 0.308 1
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.012 0.2833
Trichomonas vaginalis CMGC family protein kinase 0.0131 0.0423 1
Schistosoma mansoni serine/threonine protein kinase 0.0303 0.2507 0.4713
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0106 0.012 0.2833
Echinococcus granulosus protein kinase shaggy 0.0106 0.012 0.0389
Plasmodium vivax glycogen synthase kinase 3, putative 0.0106 0.012 0.2833
Echinococcus granulosus hypothetical protein 0.0121 0.0306 0.0995
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0131 0.0423 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0106 0.012 0.0225
Brugia malayi Serine/threonine-protein kinase Pim-3 0.033 0.284 0.284
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0131 0.0423 1
Brugia malayi Protein kinase domain containing protein 0.0124 0.0337 0.0337
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0131 0.0423 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0106 0.012 0.0389
Giardia lamblia Kinase, CMGC GSK 0.0106 0.012 0.2833
Loa Loa (eye worm) hypothetical protein 0.0121 0.0306 0.0306
Schistosoma mansoni serine/threonine protein kinase 0.0131 0.0423 0.0796
Echinococcus multilocularis protein kinase shaggy 0.0106 0.012 0.0389
Plasmodium vivax serine/threonine kinase-1, putative 0.0131 0.0423 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.033 0.284 0.284
Echinococcus granulosus CDC7 cell division cycle 7 0.0124 0.0337 0.1095
Schistosoma mansoni serine/threonine protein kinase 0.0131 0.0423 0.0796
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0106 0.012 0.0389
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0106 0.012 0.012
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0106 0.012 0.2833
Schistosoma mansoni protein kinase 0.013 0.0417 0.0784
Loa Loa (eye worm) CAMK/PIM protein kinase 0.033 0.284 0.284
Onchocerca volvulus 0.0124 0.0337 0.0799
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0106 0.012 0.012
Loa Loa (eye worm) hypothetical protein 0.0171 0.0913 0.0913
Entamoeba histolytica protein kinase domain containing protein 0.0106 0.012 0.0389
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0171 0.0913 0.2966
Echinococcus multilocularis CDC7 cell division cycle 7 0.0124 0.0337 0.1095
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.012 0.2833
Brugia malayi Protein kinase domain containing protein 0.0409 0.3794 0.3794
Leishmania major protein kinase, putative 0.0131 0.0423 1
Brugia malayi Protein kinase domain containing protein 0.033 0.284 0.284
Echinococcus granulosus dual specificity protein kinase clk2 0.0131 0.0423 0.1374
Echinococcus granulosus rho-associated protein kinase 1 0.0303 0.2507 0.814
Giardia lamblia Kinase, CDC7 0.0124 0.0337 0.797
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0106 0.012 0.2833
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0921 1 1
Brugia malayi intracellular kinase 0.0106 0.012 0.012
Trichomonas vaginalis CMGC family protein kinase 0.0124 0.0337 0.797
Brugia malayi Protein kinase domain containing protein 0.0535 0.5319 0.5319
Echinococcus multilocularis rho associated protein kinase 0.0303 0.2507 0.814
Schistosoma mansoni serine/threonine protein kinase 0.035 0.308 0.579
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.035 0.308 0.308
Schistosoma mansoni serine/threonine protein kinase 0.0535 0.5319 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0535 0.5319 0.5319
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0409 0.3794 0.3794
Trichomonas vaginalis CMGC family protein kinase 0.0124 0.0337 0.797
Leishmania major protein kinase, putative 0.0131 0.0423 1
Plasmodium falciparum protein serine/threonine kinase-1 0.0131 0.0423 1
Brugia malayi probable protein kinase 0.0181 0.103 0.103
Entamoeba histolytica protein kinase domain containing protein 0.035 0.308 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.033 0.284 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 16 % Effect on urine volume in rat 10 mg/kg, po relative to control ChEMBL. 17855087
Inhibition (binding) = -8 % Displacement of [3H]Manning ligand from human vasopressin V1a receptor expressed in CHO cells at 1000 nM ChEMBL. 17855087
Inhibition (binding) = -8 % Displacement of [3H]Manning ligand from human vasopressin V1a receptor expressed in CHO cells at 1000 nM ChEMBL. 17855087
Inhibition (binding) = -4 % Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO cells at 1000 nM ChEMBL. 17855087
Inhibition (binding) = -4 % Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO cells at 1000 nM ChEMBL. 17855087
Inhibition (binding) = 16 % Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells at 1000 nM ChEMBL. 17855087
Inhibition (binding) = 16 % Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells at 1000 nM ChEMBL. 17855087

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

1 literature reference was collected for this gene.

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