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
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0087
Onchocerca volvulus 0.0043 0.0087 0.0087
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1081 0.4219 0.4169
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0087 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0043 0.0087 0.0072
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0043 0.0087 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0043 0.0087 0.5
Onchocerca volvulus Protein UBASH3A homolog 0.0043 0.0087 0.0087
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0043 0.0087 0.5
Treponema pallidum phosphoglyceromutase 0.0043 0.0087 0.5
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0043 0.0087 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0043 0.0087 0.0072
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2534 1 1
Plasmodium falciparum phosphoglucomutase-2 0.0043 0.0087 0.5
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 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
Schistosoma mansoni hypothetical protein 0.0043 0.0087 0.0087
Brugia malayi phosphoglycerate mutase family protein 0.0043 0.0087 1
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0043 0.0087 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0043 0.0087 0.0072
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0043 0.0087 0.0072
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 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
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0043 0.0087 0.5
Onchocerca volvulus 0.0043 0.0087 0.0087
Brugia malayi plexin A 0.0025 0.0015 0.1742
Plasmodium vivax 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
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0043 0.0087 0.0072
Loa Loa (eye worm) hypothetical protein 0.2534 1 1
Loa Loa (eye worm) hypothetical protein 0.2492 0.983 0.983
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0087 0.5
Schistosoma mansoni 6-phosphofructokinase 0.2534 1 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0043 0.0087 0.5
Onchocerca volvulus Protein UBASH3A homolog 0.0043 0.0087 0.0087
Mycobacterium tuberculosis Conserved protein 0.0043 0.0087 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0043 0.0087 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0087 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0087 0.5
Onchocerca volvulus Protein UBASH3A homolog 0.0043 0.0087 0.0087
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2492 0.983 0.9828
Echinococcus granulosus phosphoglycerate mutase 0.0043 0.0087 0.0072
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1496 0.5868 1
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
Schistosoma mansoni hypothetical protein 0.0043 0.0087 0.0087
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0087
Schistosoma mansoni phosphoglycerate mutase 0.0043 0.0087 0.0087
Schistosoma mansoni hypothetical protein 0.0043 0.0087 0.0087
Mycobacterium leprae Possible phosphoglycerate mutase 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
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0043 0.0087 0.5
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0043 0.0087 0.0072
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0043 0.0087 0.5
Schistosoma mansoni phosphoglycerate mutase 0.0043 0.0087 0.0087
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1081 0.4219 0.4169
Mycobacterium ulcerans hypothetical protein 0.1496 0.5868 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2492 0.983 0.9828
Onchocerca volvulus Protein UBASH3A homolog 0.0043 0.0087 0.0087
Toxoplasma gondii phosphoglycerate mutase family protein 0.0043 0.0087 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0043 0.0087 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0043 0.0087 0.5
Onchocerca volvulus 0.0043 0.0087 0.0087
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2492 0.983 0.9828
Onchocerca volvulus 0.2534 1 1
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0043 0.0087 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.0087 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0043 0.0087 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0087
Loa Loa (eye worm) phosphoglycerate mutase 0.0043 0.0087 0.0087
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1081 0.4219 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2492 0.983 0.9828
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0043 0.0087 0.5
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0043 0.0087 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2534 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1081 0.4219 0.4169
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
Giardia lamblia Hypothetical protein 0.1496 0.5868 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0043 0.0087 0.0072
Echinococcus multilocularis phosphoglycerate mutase 0.0043 0.0087 0.0072
Echinococcus granulosus phosphoglycerate mutase 0.0043 0.0087 0.0072
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2534 1 1
Echinococcus granulosus phosphoglycerate mutase 0.0043 0.0087 0.0072
Mycobacterium tuberculosis Conserved hypothetical protein 0.0043 0.0087 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0043 0.0087 0.0072
Toxoplasma gondii phosphoglycerate mutase 0.0043 0.0087 0.5
Brugia malayi UBASH3A protein homolog 0.0043 0.0087 1
Plasmodium vivax phosphoglucomutase-2, putative 0.0043 0.0087 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0043 0.0087 0.0072
Loa Loa (eye worm) plexin A 0.0025 0.0015 0.0015
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1496 0.5868 1
Giardia lamblia Hypothetical protein 0.1496 0.5868 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0043 0.0087 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0087 0.0087
Toxoplasma gondii phosphoglycerate mutase family protein 0.0043 0.0087 0.5

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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