Detailed information for compound 1818003

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.615 | Formula: C30H35N3O7
  • H donors: 2 H acceptors: 2 LogP: 3.34 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c(OC)cc(cc1c1ccc(c(c1)OC)C(=O)C)NC(=O)Nc1ccc(cc1)OCCN1CCOCC1
  • InChi: 1S/C30H35N3O7/c1-20(34)25-10-5-21(17-27(25)36-2)26-18-23(19-28(37-3)29(26)38-4)32-30(35)31-22-6-8-24(9-7-22)40-16-13-33-11-14-39-15-12-33/h5-10,17-19H,11-16H2,1-4H3,(H2,31,32,35)
  • InChiKey: QTYYAYDYAFXUFL-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 kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus 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
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
Brugia malayi ThiF family protein 0.0012 0.0021 0.0021
Echinococcus granulosus sumo-activating enzyme subunit 2 0.0012 0.0021 0.0021
Echinococcus multilocularis adenylyltransferase and sulfurtransferase 0.0012 0.0021 0.0021
Echinococcus granulosus NEDD8 activating enzyme E1 catalytic subunit 0.0392 1 1
Loa Loa (eye worm) ubiquitin-activating enzyme 5 0.0012 0.0021 0.0021
Schistosoma mansoni cell adhesion molecule 0.0015 0.0096 0.0096
Echinococcus granulosus SUMO activating enzyme subunit 1 0.0012 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0021
Loa Loa (eye worm) ThiF family protein 0.0012 0.0021 0.0021
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0392 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0021
Loa Loa (eye worm) ube1-prov protein 0.0012 0.0021 0.0021
Brugia malayi MoeZ/MoeB domain containing protein 0.0012 0.0021 0.0021
Giardia lamblia Ubiquitin-activating enzyme E1 1 0.0012 0.0021 0.5
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0121 0.2891 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.4499 0.4499
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0121 0.2891 1
Mycobacterium ulcerans molybdopterin biosynthesis-like protein MoeZ 0.0012 0.0021 0.5
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0012 0.0021 0.0021
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.4499 0.4499
Schistosoma mansoni ubiquitin-activating enzyme E1C 0.0392 1 1
Toxoplasma gondii NEDD8-activating enzyme E1 catalytic subunit 0.0392 1 1
Mycobacterium leprae POSSIBLE MOLYBDOPTERIN BIOSYNTHESIS PROTEIN MOEY 0.0012 0.0021 0.5
Echinococcus granulosus ubiquitin modifier activating enzyme 5 0.0012 0.0021 0.0021
Mycobacterium tuberculosis Possible molybdopterin biosynthesis protein MoeW 0.0012 0.0021 0.5
Echinococcus granulosus ubiquitin modifier activating enzyme 1 0.0012 0.0021 0.0021
Schistosoma mansoni ubiquitin-activating enzyme E1 0.0012 0.0021 0.0021
Echinococcus multilocularis ubiquitin modifier activating enzyme 1 0.0012 0.0021 0.0021
Giardia lamblia Molybdopterin biosynthesis MoeB protein 0.0012 0.0021 0.5
Trypanosoma brucei NEDD8 activating enzyme subunit, putative 0.0121 0.2891 1
Echinococcus granulosus twitchin 0.0014 0.0075 0.0075
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0283 0.713 1
Schistosoma mansoni app binding protein 0.0012 0.0021 0.0021
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.4183 1
Echinococcus multilocularis neuroglian 0.0014 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0018 0.0172 0.0172
Echinococcus granulosus ubiquitin modifier activating enzyme 6 0.0012 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0018 0.0172 0.0172
Echinococcus multilocularis ubiquitin modifier activating enzyme 6 0.0012 0.0021 0.0021
Echinococcus multilocularis NEDD8 activating enzyme E1 regulatory subunit 0.0012 0.0021 0.0021
Brugia malayi ThiF family protein 0.0012 0.0021 0.0021
Schistosoma mansoni clathrin coat associated protein ap-50 0.0012 0.0021 0.0021
Echinococcus multilocularis SUMO activating enzyme subunit 2 0.0012 0.0021 0.0021
Echinococcus multilocularis NEDD8 activating enzyme E1 catalytic subunit 0.0392 1 1
Mycobacterium tuberculosis Probable molybdenum cofactor biosynthesis protein MoeB2 (MPT-synthase sulfurylase) (molybdopterin synthase sulphurylase) 0.0012 0.0021 0.5
Giardia lamblia Molybdopterin biosynthesis MoeB protein 0.0012 0.0021 0.5
Schistosoma mansoni ubiquitin-activating enzyme E1b 0.0012 0.0021 0.0021
Echinococcus granulosus adenylyltransferase and sulfurtransferase 0.0012 0.0021 0.0021
Schistosoma mansoni nephrin 0.0014 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0015 0.0096 0.0096
Echinococcus granulosus roundabout 2 0.0018 0.0172 0.0172
Brugia malayi CG1749-PA 0.0012 0.0021 0.0021
Echinococcus multilocularis ubiquitin modifier activating enzyme ATG7 0.0012 0.0021 0.0021
Giardia lamblia Ubiquitin-conjugating enzyme E1 0.0012 0.0021 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0096 0.0096
Trichomonas vaginalis molybdopterin biosynthesis moeb protein, putative 0.0121 0.2891 0.4038
Echinococcus multilocularis SUMO activating enzyme subunit 1 0.0012 0.0021 0.0021
Echinococcus multilocularis roundabout 2 0.0018 0.0172 0.0172
Brugia malayi E1-like protein-activating enzyme Gsa7p/Apg7p containing protein 0.0012 0.0021 0.0021
Leishmania major ubiquitin activating enzyme, putative 0.0121 0.2891 1
Mycobacterium leprae PROBABLE MOLYBDENUM COFACTOR BIOSYNTHESIS PROTEIN MOEB1 (MPT-SYNTHASE SULFURYLASE) (MOLYBDOPTERIN SYNTHASE SULPHURYLASE) 0.0012 0.0021 0.5
Schistosoma mansoni clathrin coat associated protein ap-50 0.0012 0.0021 0.0021
Schistosoma mansoni ubiquitin-activating enzyme E1-related 0.0012 0.0021 0.0021
Mycobacterium ulcerans hypothetical protein 0.0012 0.0021 0.5
Loa Loa (eye worm) ectopic membrane ruffles in embryo protein 1 0.0392 1 1
Plasmodium vivax ubiquitin-activating enzyme E1C, putative 0.0121 0.2891 1
Brugia malayi ThiF family protein 0.0012 0.0021 0.0021
Mycobacterium tuberculosis Possible molybdopterin biosynthesis protein MoeY 0.0012 0.0021 0.5
Giardia lamblia Ubiquitin-conjugating enzyme E1 0.0012 0.0021 0.5
Echinococcus granulosus ubiquitin modifier activating enzyme ATG7 0.0012 0.0021 0.0021
Echinococcus multilocularis ubiquitin modifier activating enzyme 5 0.0012 0.0021 0.0021
Plasmodium falciparum NEDD8-activating enzyme E1 catalytic subunit, putative 0.0121 0.2891 1
Echinococcus granulosus neuroglian 0.0014 0.0075 0.0075
Schistosoma mansoni ubiquitin-activating enzyme E1 0.0012 0.0021 0.0021
Echinococcus granulosus NEDD8 activating enzyme E1 regulatory subunit 0.0012 0.0021 0.0021
Schistosoma mansoni hypothetical protein 0.0012 0.0021 0.0021
Brugia malayi ube1-prov protein 0.0012 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0021

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 300 nM Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay ChEMBL. 24315192

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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