Detailed information for compound 1769118

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 613.722 | Formula: C35H40FN5O4
  • H donors: 2 H acceptors: 2 LogP: 6.73 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(ccnc2cc1OCCCN1CCCCC1)Oc1ccc(cc1F)NC(=O)N/N=C/c1c(C)cc(cc1C)C
  • InChi: 1S/C35H40FN5O4/c1-23-17-24(2)28(25(3)18-23)22-38-40-35(42)39-26-9-10-32(29(36)19-26)45-31-11-12-37-30-21-34(33(43-4)20-27(30)31)44-16-8-15-41-13-6-5-7-14-41/h9-12,17-22H,5-8,13-16H2,1-4H3,(H2,39,40,42)/b38-22+
  • InChiKey: WIEGFSJVRIOSCB-NNLKUIAGSA-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 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
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2534 1 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0043 0.0087 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.0087 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0043 0.0087 0.0072
Schistosoma mansoni hypothetical protein 0.0043 0.0087 0.0087
Mycobacterium leprae Possible phosphoglycerate mutase 0.0043 0.0087 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0043 0.0087 0.0072
Echinococcus multilocularis phosphoglycerate mutase 0.0043 0.0087 0.0072
Echinococcus multilocularis phosphoglycerate mutase 0.0043 0.0087 0.0072
Loa Loa (eye worm) hypothetical protein 0.1453 0.5698 0.5698
Treponema pallidum phosphoglyceromutase 0.0043 0.0087 0.5
Onchocerca volvulus Protein UBASH3A homolog 0.0043 0.0087 0.0087
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2534 1 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0087 0.5
Onchocerca volvulus Protein UBASH3A homolog 0.0043 0.0087 0.0087
Loa Loa (eye worm) plexin A 0.0025 0.0015 0.0015
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0043 0.0087 0.5
Mycobacterium ulcerans hypothetical protein 0.1496 0.5868 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0043 0.0087 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0087 0.0087
Schistosoma mansoni phosphoglycerate mutase 0.0043 0.0087 0.0087
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0043 0.0087 0.0072
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0087 0.5
Giardia lamblia Hypothetical protein 0.1496 0.5868 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0043 0.0087 0.0072
Echinococcus granulosus phosphoglycerate mutase 0.0043 0.0087 0.0072
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0043 0.0087 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0087 0.0087
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0043 0.0087 0.5
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0043 0.0087 0.5
Toxoplasma gondii phosphoglycerate mutase 0.0043 0.0087 0.5
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0043 0.0087 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1081 0.4219 0.4169
Plasmodium vivax phosphoglycerate mutase, putative 0.0043 0.0087 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2492 0.983 0.9828
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0087
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0043 0.0087 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2492 0.983 0.9828
Schistosoma mansoni hypothetical protein 0.0043 0.0087 0.0087
Toxoplasma gondii phosphoglycerate mutase family protein 0.0043 0.0087 0.5
Plasmodium vivax phosphoglucomutase-2, putative 0.0043 0.0087 0.5
Loa Loa (eye worm) phosphoglycerate mutase 0.0043 0.0087 0.0087
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2492 0.983 0.9828
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0043 0.0087 0.5
Onchocerca volvulus Protein UBASH3A homolog 0.0043 0.0087 0.0087
Brugia malayi plexin A 0.0025 0.0015 0.1742
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0043 0.0087 0.0072
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0087 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1081 0.4219 0.4169
Toxoplasma gondii phosphoglycerate mutase family protein 0.0043 0.0087 0.5
Brugia malayi phosphoglycerate mutase family protein 0.0043 0.0087 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1081 0.4219 0.4169
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0043 0.0087 0.5
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0043 0.0087 0.5
Brugia malayi UBASH3A protein homolog 0.0043 0.0087 1
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0043 0.0087 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0043 0.0087 0.0072
Echinococcus granulosus phosphoglycerate mutase 0.0043 0.0087 0.0072
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0087
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2534 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0043 0.0087 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1496 0.5868 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2534 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0087
Mycobacterium tuberculosis Conserved protein 0.0043 0.0087 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0087 0.0087
Echinococcus granulosus phosphoglycerate mutase 0.0043 0.0087 0.0072
Loa Loa (eye worm) hypothetical protein 0.2492 0.983 0.983
Onchocerca volvulus 0.0043 0.0087 0.0087
Onchocerca volvulus Protein UBASH3A homolog 0.0043 0.0087 0.0087
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2492 0.983 0.9828
Toxoplasma gondii phosphoglycerate mutase family protein 0.0043 0.0087 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1081 0.4219 0.4169
Echinococcus granulosus phosphoglycerate mutase 0.0043 0.0087 0.0072
Toxoplasma gondii phosphoglycerate mutase family protein 0.0043 0.0087 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0043 0.0087 0.5
Brugia malayi phosphoglycerate mutase family protein 0.0043 0.0087 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2534 1 1
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0043 0.0087 0.5
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0043 0.0087 0.5
Onchocerca volvulus 0.0043 0.0087 0.0087
Mycobacterium leprae probable isochorismate synthase EntC 0.0043 0.0087 0.5
Onchocerca volvulus 0.0043 0.0087 0.0087
Mycobacterium tuberculosis Conserved hypothetical protein 0.0043 0.0087 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0087 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0087
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1496 0.5868 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0087 0.5
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0043 0.0087 0.0072
Giardia lamblia Hypothetical protein 0.1496 0.5868 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0043 0.0087 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0087 0.0087
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0043 0.0087 0.0072
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0043 0.0087 0.5
Loa Loa (eye worm) hypothetical protein 0.2534 1 1
Schistosoma mansoni 6-phosphofructokinase 0.2534 1 1
Echinococcus multilocularis phosphoglycerate mutase 0.0043 0.0087 0.0072
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0043 0.0087 0.5
Onchocerca volvulus 0.2534 1 1
Schistosoma mansoni phosphoglycerate mutase 0.0043 0.0087 0.0087

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.19 uM Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay ChEMBL. 23838381
IC50 (functional) = 1.1 uM Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay ChEMBL. 23838381

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23838381

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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