Detailed information for compound 1780418

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.316 | Formula: C22H20Cl2FN3O4
  • H donors: 1 H acceptors: 2 LogP: 4.2 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)N1CCC(=CC1)c1coc2c1cnc(c2O[C@@H](c1c(Cl)ccc(c1Cl)F)C)N
  • InChi: 1S/C22H20Cl2FN3O4/c1-11(17-15(23)3-4-16(25)18(17)24)32-20-19-13(9-27-21(20)26)14(10-31-19)12-5-7-28(8-6-12)22(29)30-2/h3-5,9-11H,6-8H2,1-2H3,(H2,26,27)/t11-/m1/s1
  • InChiKey: IXEYQVAKJSHXNX-LLVKDONJSA-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 MET proto-oncogene, receptor tyrosine kinase Starlite/ChEMBL References

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
Trichomonas vaginalis ABC transporter, putative 0.0007 0 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0032 0.0146 0.0384
Loa Loa (eye worm) dihydrofolate reductase 0.1681 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0643 0.3796 1
Brugia malayi Sema domain containing protein 0.0009 0.0008 0.0008
Entamoeba histolytica hypothetical protein 0.0032 0.0146 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0008 0.0008
Echinococcus granulosus semaphorin 5B 0.0009 0.0008 0.0008
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0007 0 0.5
Brugia malayi hypothetical protein 0.0009 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0021 0.0081 0.0081
Echinococcus multilocularis hypothetical protein 0.0009 0.0008 0.0008
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0032 0.0146 0.0384
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0007 0 0.5
Trichomonas vaginalis abcb9, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0146 0.0146
Brugia malayi Plexin repeat family protein 0.0021 0.0081 0.0081
Trypanosoma cruzi multidrug resistance protein E, putative 0.0032 0.0146 0.0384
Onchocerca volvulus 0.0021 0.0081 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0008 0.0008
Echinococcus multilocularis multidrug resistance associated protein 4 0.0024 0.0102 0.0102
Trichomonas vaginalis ABC transporter, putative 0.0007 0 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1681 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0007 0 0.5
Entamoeba histolytica ABC transporter, putative 0.0032 0.0146 1
Schistosoma mansoni multidrug resistance protein 0.0032 0.0146 0.0146
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0007 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0007 0 0.5
Trypanosoma cruzi hypothetical protein 0.0024 0.0102 0.0268
Brugia malayi hypothetical protein 0.0009 0.0008 0.0008
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0007 0 0.5
Trichomonas vaginalis abcb9, putative 0.0007 0 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0007 0 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0032 0.0146 0.0384
Trichomonas vaginalis ABC transporter, putative 0.0007 0 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0032 0.0146 1
Schistosoma mansoni multidrug resistance protein 0.0032 0.0146 0.0146
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0008 0.0008
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0007 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0007 0 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1681 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0007 0 0.5
Schistosoma mansoni hypothetical protein 0.0009 0.0008 0.0008
Echinococcus granulosus multidrug resistance associated protein 7 0.0032 0.0146 0.0146
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0032 0.0146 0.0146
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0032 0.0146 0.0384
Loa Loa (eye worm) plexin A 0.0025 0.0103 0.0103
Leishmania major p-glycoprotein e 0.0032 0.0146 0.0384
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0007 0 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0032 0.0146 0.0384
Onchocerca volvulus 0.0009 0.0008 0.0991
Trichomonas vaginalis ABC transporter, putative 0.0007 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0007 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0032 0.0146 0.0146
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0007 0 0.5
Brugia malayi Dihydrofolate reductase 0.1681 1 1
Loa Loa (eye worm) multidrug resistance-associated protein 0.0025 0.0103 0.0103
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0643 0.3796 1
Trypanosoma brucei multidrug resistance protein E 0.0032 0.0146 0.0384
Schistosoma mansoni semaphorin 5-related 0.0009 0.0008 0.0008
Echinococcus multilocularis semaphorin 5B 0.0009 0.0008 0.0008
Chlamydia trachomatis dihydrofolate reductase 0.1681 1 1
Brugia malayi Sema domain containing protein 0.0009 0.0008 0.0008
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0032 0.0146 0.0384
Trypanosoma brucei p-glycoprotein 0.0032 0.0146 0.0384
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0032 0.0146 0.0384
Brugia malayi multidrug resistance related protein 1 0.0032 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0032 0.0144 0.0144
Echinococcus granulosus dihydrofolate reductase 0.1681 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0008 0.0008
Entamoeba histolytica ATP-binding cassette protein, putative 0.0032 0.0146 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0007 0 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0643 0.3796 1
Giardia lamblia MRP-like ABC transporter 0.0032 0.0146 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0032 0.0146 0.0146
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0007 0 0.5
Loa Loa (eye worm) sema domain-containing protein 0.0009 0.0008 0.0008
Entamoeba histolytica multidrug resistance protein, putative 0.0032 0.0146 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0007 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0007 0 0.5
Schistosoma mansoni plexin 0.0021 0.0081 0.0081
Echinococcus multilocularis multidrug resistance associated protein 7 0.0032 0.0146 0.0146
Trichomonas vaginalis taga, putative 0.0007 0 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0643 0.3796 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0007 0 0.5
Leishmania major pentamidine resistance protein 1 0.0032 0.0146 0.0384
Brugia malayi plexin A 0.0025 0.0103 0.0103
Schistosoma mansoni hypothetical protein 0.0009 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0009 0.0008 0.0008
Echinococcus granulosus multidrug resistance associated protein 4 0.0024 0.0102 0.0102
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0007 0 0.5
Leishmania major ABC-thiol transporter 0.0032 0.0146 0.0384
Giardia lamblia ABC transporter, putative 0.0032 0.0146 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0007 0 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0032 0.0146 1
Echinococcus multilocularis multidrug resistance associated protein 1 0.0032 0.0146 0.0146
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0643 0.3796 1
Echinococcus multilocularis dihydrofolate reductase 0.1681 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0032 0.0146 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0032 0.0146 0.0384
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0008 0.0008
Giardia lamblia Multidrug resistance-associated protein 1 0.0032 0.0146 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0146 0.0146
Echinococcus multilocularis plexin a4 0.0025 0.0103 0.0103
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0032 0.0146 0.0384
Echinococcus granulosus plexin a4 0.0025 0.0103 0.0103
Schistosoma mansoni plexin 0.0012 0.0028 0.0028
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0007 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0028 0.0028
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1681 1 1
Schistosoma mansoni dihydrofolate reductase 0.1681 1 1
Schistosoma mansoni hypothetical protein 0.0012 0.0028 0.0028
Loa Loa (eye worm) sema domain-containing protein 0.0009 0.0008 0.0008
Trichomonas vaginalis abcb9, putative 0.0007 0 0.5
Echinococcus granulosus semaphorin 1A 0.0009 0.0008 0.0008
Entamoeba histolytica ATP-binding cassette protein, putative 0.0032 0.0146 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0007 0 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.0032 0.0146 0.0146
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0643 0.3796 1
Schistosoma mansoni multidrug resistance protein 0.0032 0.0146 0.0146

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.78 uM Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins ChEMBL. 23773865
IC50 (functional) = 0.85 uM Antiproliferative activity against human MKN45 cells after 3 days by CellTiter-Glo assay ChEMBL. 23773865

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23773865

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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