Detailed information for compound 1602295

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.843 | Formula: C20H18ClN5
  • H donors: 3 H acceptors: 2 LogP: 5.14 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)Nc1nc(N)nc2c1cc([nH]2)Cc1ccccc1C
  • InChi: 1S/C20H18ClN5/c1-12-4-2-3-5-13(12)10-16-11-17-18(25-20(22)26-19(17)24-16)23-15-8-6-14(21)7-9-15/h2-9,11H,10H2,1H3,(H4,22,23,24,25,26)
  • InChiKey: DBMRWNHZNFXBSM-UHFFFAOYSA-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 kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320

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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2118 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2118 1 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0017 0.0017
Schistosoma mansoni unc-13 (munc13) 0.0257 0.1183 0.1183
Echinococcus granulosus neuroglian 0.0014 0.0031 0.0014
Echinococcus granulosus roundabout 2 0.0018 0.0048 0.0031
Brugia malayi Isocitrate dehydrogenase 0.2118 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2118 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.2118 1 0.5
Schistosoma mansoni nephrin 0.0014 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0257 0.1183 0.1168
Loa Loa (eye worm) hypothetical protein 0.0018 0.0048 0.0031
Schistosoma mansoni vesicular amine transporter 0.0011 0.0017 0.0017
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0257 0.1183 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.2118 1 1
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0257 0.1183 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0257 0.1183 0.1168
Loa Loa (eye worm) hypothetical protein 0.0018 0.0048 0.0031
Toxoplasma gondii isocitrate dehydrogenase 0.2118 1 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0257 0.1183 0.1168
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.2118 1 1
Brugia malayi Probable isocitrate dehydrogenase 0.0257 0.1183 0.1168
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0257 0.1183 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.2118 1 0.5
Schistosoma mansoni cell adhesion molecule 0.0015 0.0035 0.0035
Echinococcus multilocularis neuroglian 0.0014 0.0031 0.0014
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2118 1 1
Echinococcus granulosus twitchin 0.0014 0.0031 0.0014
Schistosoma mansoni isocitrate dehydrogenase 0.0257 0.1183 0.1183
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0035 0.0017
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.0829 0.0813
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0257 0.1183 0.1168
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.2118 1 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0257 0.1183 0.1168
Echinococcus multilocularis roundabout 2 0.0018 0.0048 0.0031
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2118 1 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.2118 1 1
Brugia malayi Probable isocitrate dehydrogenase 0.0257 0.1183 0.1168
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0257 0.1183 0.1168
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0257 0.1183 0.1168
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0257 0.1183 0.1168
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.2118 1 0.5
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0257 0.1183 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.2118 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2118 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0257 0.1183 0.1168
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.2118 1 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0017 0.0017
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.0772 1
Entamoeba histolytica tartrate dehydrogenase, putative 0.0257 0.1183 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0035 0.0017
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.0829 0.0813
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.2118 1 0.5
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0257 0.1183 0.1183
Trypanosoma brucei isocitrate dehydrogenase, putative 0.2118 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.48 uM Inhibition of VEGFR2 tyrosine kinase activity in VEGF-stimulated human U251 cells after 60 mins by ELISA ChEMBL. 22204741
IC50 (functional) = 46.7 uM Cytotoxicity against EGFR overexpressing human A431 after 12 hrs by cyquant DNA dye-based fluorescence method ChEMBL. 22204741
IC50 (binding) = 193.2 uM Inhibition of PDGFRbeta tyrosine kinase activity in PDGF-BB-stimulated human SF-539 cells after 60 mins by ELISA ChEMBL. 22204741
IC50 (binding) > 200 uM Inhibition of EGFR tyrosine kinase activity in EGF-stimulated human A431 cells after 60 mins by ELISA ChEMBL. 22204741
IC50 (binding) > 200 uM Inhibition of VEGFR1 tyrosine kinase activity in VEGF-stimulated human A498 cells after 60 mins by ELISA 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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