Detailed information for compound 1602297

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.876 | Formula: C23H18ClN5
  • H donors: 3 H acceptors: 2 LogP: 6.03 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)Nc1nc(N)nc2c1cc([nH]2)Cc1cccc2c1cccc2
  • InChi: 1S/C23H18ClN5/c24-16-8-10-17(11-9-16)26-21-20-13-18(27-22(20)29-23(25)28-21)12-15-6-3-5-14-4-1-2-7-19(14)15/h1-11,13H,12H2,(H4,25,26,27,28,29)
  • InChiKey: XSIGGCHYNXSJBX-UHFFFAOYSA-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 platelet-derived growth factor receptor, beta polypeptide Starlite/ChEMBL References
Homo sapiens epidermal growth factor receptor Starlite/ChEMBL References
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi Furin-like cysteine rich region family protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
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
Toxoplasma gondii isocitrate dehydrogenase 0.2971 1 0.5
Schistosoma mansoni tyrosine kinase 0.0099 0.0235 0.0235
Schistosoma mansoni tyrosine kinase 0.0096 0.0224 0.0224
Echinococcus multilocularis epidermal growth factor receptor 0.0099 0.0235 0.0216
Loa Loa (eye worm) TK/INSR protein kinase 0.006 0.0101 0.0101
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2971 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2971 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.2971 1 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0361 0.1126 0.1126
Echinococcus multilocularis isocitrate dehydrogenase 0.2971 1 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0361 0.1126 0.1108
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0361 0.1126 0.1108
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0361 0.1126 0.5
Echinococcus multilocularis insulin receptor 0.006 0.0101 0.0082
Schistosoma mansoni unc-13 (munc13) 0.0361 0.1126 0.1126
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.2971 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2971 1 1
Schistosoma mansoni tyrosine kinase 0.0099 0.0235 0.0235
Onchocerca volvulus Tyrosine kinase homolog 0.0175 0.0495 1
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0361 0.1126 0.5
Schistosoma mansoni tyrosine kinase 0.0096 0.0224 0.0224
Schistosoma mansoni tyrosine kinase 0.006 0.0101 0.0101
Echinococcus multilocularis 0.0056 0.0088 0.0069
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0361 0.1126 0.1126
Entamoeba histolytica tartrate dehydrogenase, putative 0.0361 0.1126 0.5
Schistosoma mansoni isocitrate dehydrogenase 0.0361 0.1126 0.1126
Brugia malayi Furin-like cysteine rich region family protein 0.0182 0.0518 0.0421
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.2971 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.2971 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2971 1 0.5
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0361 0.1126 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2971 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.2971 1 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.006 0.0101 0.0101
Brugia malayi Probable isocitrate dehydrogenase 0.0361 0.1126 0.1035
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.006 0.0101 0.0082
Trypanosoma brucei isocitrate dehydrogenase, putative 0.2971 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.2971 1 0.5
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0361 0.1126 0.1126
Echinococcus granulosus epidermal growth factor receptor 0.0182 0.0518 0.0518
Brugia malayi Isocitrate dehydrogenase 0.2971 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0182 0.0518 0.0499
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2971 1 1
Brugia malayi Probable isocitrate dehydrogenase 0.0361 0.1126 0.1035
Loa Loa (eye worm) hypothetical protein 0.0361 0.1126 0.1126
Loa Loa (eye worm) hypothetical protein 0.0036 0.002 0.002
Schistosoma mansoni tyrosine kinase 0.0182 0.0518 0.0518
Loa Loa (eye worm) TK/EGFR protein kinase 0.0182 0.0518 0.0518
Echinococcus granulosus roundabout 2 0.0036 0.002 0.002
Echinococcus granulosus insulin receptor 0.006 0.0101 0.0101
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0099 0.0235 0.0235
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.2971 1 0.5
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0361 0.1126 0.1035
Loa Loa (eye worm) hypothetical protein 0.0036 0.002 0.002
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0361 0.1126 0.1126
Loa Loa (eye worm) TK/KIN16 protein kinase 0.02 0.0577 0.0577
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0361 0.1126 0.1035
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.2971 1 1
Schistosoma mansoni tyrosine kinase 0.0096 0.0224 0.0224
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0361 0.1126 0.1035
Schistosoma mansoni tyrosine kinase 0.006 0.0101 0.0101
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.2971 1 0.5
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0361 0.1126 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.02 0.0577 0.0481
Echinococcus granulosus epidermal growth factor receptor 0.0099 0.0235 0.0235

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.62 uM Inhibition of VEGFR2 tyrosine kinase activity in VEGF-stimulated human U251 cells after 60 mins by ELISA ChEMBL. 22204741
IC50 (binding) = 8.92 uM Inhibition of PDGFRbeta tyrosine kinase activity in PDGF-BB-stimulated human SF-539 cells after 60 mins by ELISA ChEMBL. 22204741
IC50 (binding) = 12.62 uM Inhibition of EGFR tyrosine kinase activity in EGF-stimulated human A431 cells after 60 mins by ELISA ChEMBL. 22204741
IC50 (binding) = 31.1 uM Inhibition of VEGFR1 tyrosine kinase activity in VEGF-stimulated human A498 cells after 60 mins by ELISA ChEMBL. 22204741
IC50 (functional) > 50 uM Cytotoxicity against EGFR overexpressing human A431 after 12 hrs by cyquant DNA dye-based fluorescence method ChEMBL. 22204741

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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