Detailed information for compound 1718697

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.67 | Formula: C32H39N3O4
  • H donors: 2 H acceptors: 2 LogP: 5.21 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1cccc(c1)C(=O)NCCN1CCOCC1)/C=C/Oc1ccc(cc1)C12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C32H39N3O4/c36-30(34-28-3-1-2-26(19-28)31(37)33-9-10-35-11-14-38-15-12-35)8-13-39-29-6-4-27(5-7-29)32-20-23-16-24(21-32)18-25(17-23)22-32/h1-8,13,19,23-25H,9-12,14-18,20-22H2,(H,33,37)(H,34,36)/b13-8+
  • InChiKey: YTWBPWVPXSOALD-MDWZMJQESA-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 hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074

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
Schistosoma mansoni transcription factor LCR-F1 0.0076 0.378 0.378
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0015 0.0731 0.5
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0015 0.0731 0.5
Entamoeba histolytica hypothetical protein 0.0076 0.378 0.5
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0015 0.0731 0.5
Brugia malayi hypoxia-induced factor 1 0.0182 0.9041 0.9223
Entamoeba histolytica hypothetical protein 0.0076 0.378 0.5
Brugia malayi hypothetical protein 0.0197 0.9803 1
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0015 0.0731 0.5
Echinococcus multilocularis kelch ECH associated protein 1 0.02 0.9972 0.9972
Echinococcus multilocularis kelch ECH associated protein 1 0.02 0.9972 0.9972
Echinococcus granulosus kelch ECH associated protein 1 0.02 0.9972 1
Echinococcus granulosus kelch ECH associated protein 1 like 0.02 0.9972 1
Leishmania major protein kinase, putative 0.0015 0.0731 0.5
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0015 0.0731 0.0731
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0015 0.0731 0.5
Onchocerca volvulus 0.0043 0.2139 1
Schistosoma mansoni single-minded 0.0059 0.29 0.29
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0015 0.0731 0.5
Brugia malayi PAS domain containing protein 0.0059 0.29 0.2959
Mycobacterium ulcerans putative regulatory protein 0.0043 0.2139 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0015 0.0731 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0731 0.5
Trichomonas vaginalis adenylate cyclase, putative 0.0015 0.0731 0.5
Schistosoma mansoni hypothetical protein 0.0201 1 1
Schistosoma mansoni hypothetical protein 0.0076 0.378 0.378
Echinococcus granulosus single minded 2 0.0043 0.2139 0.2145
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0015 0.0731 0.0733
Mycobacterium leprae Possible regulatory protein 0.0015 0.0731 0.5
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0015 0.0731 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0076 0.378 0.379
Echinococcus granulosus kelch ECH associated protein 1 like 0.02 0.9972 1
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0015 0.0731 0.0746
Leishmania major protein kinase, putative 0.0015 0.0731 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0076 0.378 0.378
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.9041 0.9223
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0731 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0015 0.0731 0.5
Trichomonas vaginalis guanylate cyclase, putative 0.0015 0.0731 0.5
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0015 0.0731 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.29 0.29
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0015 0.0731 0.5
Trichomonas vaginalis guanylate cyclase, putative 0.0015 0.0731 0.5
Echinococcus granulosus aryl hydrocarbon receptor 0.0015 0.0731 0.0733
Echinococcus multilocularis aryl hydrocarbon receptor 0.0015 0.0731 0.0731
Loa Loa (eye worm) hypothetical protein 0.0015 0.0731 0.0746
Brugia malayi hypothetical protein 0.0076 0.378 0.3856
Entamoeba histolytica hypothetical protein 0.0076 0.378 0.5
Brugia malayi bHLH-PAS transcription factor 0.0043 0.2139 0.2182
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0015 0.0731 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0731 0.5
Entamoeba histolytica hypothetical protein 0.0076 0.378 0.5
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0015 0.0731 0.5
Echinococcus multilocularis transfer RNA-Lys 0.0043 0.2139 0.2139
Loa Loa (eye worm) hypothetical protein 0.0197 0.9803 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) > 20 uM Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs by SRB assay ChEMBL. 23153200
IC50 (binding) = 1.07 uM Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay ChEMBL. 23153200

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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