Detailed information for compound 1719493

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.523 | Formula: C27H29NO4
  • H donors: 1 H acceptors: 2 LogP: 6.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)NC(=O)/C=C/Oc1ccc(cc1)C12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C27H29NO4/c1-31-26(30)21-2-6-23(7-3-21)28-25(29)10-11-32-24-8-4-22(5-9-24)27-15-18-12-19(16-27)14-20(13-18)17-27/h2-11,18-20H,12-17H2,1H3,(H,28,29)/b11-10+
  • InChiKey: NHVXMQGORPWPPY-ZHACJKMWSA-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 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi hypothetical protein 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
Trypanosoma brucei protein phosphatase 2B, putative 0.0041 0.0461 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.0766 0.369
Echinococcus multilocularis serine:threonine protein phosphatase 2B 0.0041 0.0461 0.3424
Mycobacterium leprae POSSIBLE OXIDOREDUCTASE 0.0039 0.0426 0.0426
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0583 1 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0583 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.1347 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0426 0.1331
Chlamydia trachomatis oxoacy-ACP reductase 0.0039 0.0426 0.0426
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0039 0.0426 0.1331
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.1347 1
Toxoplasma gondii protein phosphatase 2B catalytic subunit, calcineurin family phosphatse superfamily protein 0.0041 0.0461 0.0036
Brugia malayi hypothetical protein 0.0197 0.3204 1
Schistosoma mansoni protein phosphatase-2b 0.0041 0.0461 0.0379
Trypanosoma cruzi serine/threonine protein phosphatase 2B catalytic subunit A2, putative 0.0041 0.0461 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0039 0.0426 0.9243
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0039 0.0426 0.3165
Leishmania major oxidoreductase-like protein 0.0039 0.0426 0.9243
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0041 0.0461 1
Brugia malayi hypoxia-induced factor 1 0.0182 0.2935 0.9031
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0039 0.0426 0.9243
Leishmania major serine/threonine protein phosphatase 2B catalytic subunit A2, putative 0.0041 0.0461 1
Echinococcus multilocularis serine:threonine protein phosphatase 2B 0.0041 0.0461 0.3424
Plasmodium vivax serine/threonine protein phosphatase 2B catalytic subunit A, putative 0.0041 0.0461 0.0036
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0039 0.0426 0.9243
Echinococcus granulosus serine:threonine protein phosphatase 2B 0.0041 0.0461 0.3424
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.1347 1
Brugia malayi PAS domain containing protein 0.0059 0.0766 0.1223
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0039 0.0426 0.3165
Mycobacterium ulcerans putative regulatory protein 0.0043 0.0497 0.0074
Brugia malayi Serine/threonine protein phosphatase 2B catalytic subunit 2 0.0041 0.0461 0.0126
Schistosoma mansoni protein phosphatase-2b 0.0041 0.0461 0.0379
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0583 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.1347 1
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0041 0.0461 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0039 0.0426 0.9243
Entamoeba histolytica Ser/Thr protein phosphatase, putative 0.0041 0.0461 1
Trypanosoma cruzi serine/threonine protein phosphatase, putative 0.0041 0.0461 1
Onchocerca volvulus 0.0039 0.0426 0.8577
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0583 1 1
Trichomonas vaginalis hypothetical protein 0.0583 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0583 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.1347 1
Loa Loa (eye worm) oxidoreductase 0.0039 0.0426 0.1331
Plasmodium falciparum serine/threonine protein phosphatase 2B catalytic subunit A 0.0041 0.0461 0.0036
Leishmania major serine/threonine protein phosphatase, putative 0.0041 0.0461 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0039 0.0426 0.9243
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.1347 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3204 1
Trypanosoma cruzi serine/threonine protein phosphatase, putative 0.0041 0.0461 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0461 0.144
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.1347 1
Brugia malayi bHLH-PAS transcription factor 0.0043 0.0497 0.0255
Echinococcus granulosus single minded 2 0.0043 0.0497 0.369
Entamoeba histolytica Ser/Thr protein phosphatase, putative 0.0041 0.0461 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.2935 0.916
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0041 0.0461 1
Leishmania major pteridine reductase 1 0.0039 0.0426 0.9243
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.1347 0.4205
Onchocerca volvulus 0.0039 0.0426 0.8577
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0039 0.0426 0.9243
Onchocerca volvulus 0.0043 0.0497 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.1347 0.3315
Plasmodium falciparum enoyl-acyl carrier reductase 0.0583 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0451 0.1408
Echinococcus granulosus serine:threonine protein phosphatase 2B 0.0041 0.0461 0.3424
Schistosoma mansoni single-minded 0.0059 0.0766 0.369
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0041 0.0461 1
Echinococcus multilocularis transfer RNA-Lys 0.0043 0.0497 0.369
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0583 1 1
Mycobacterium leprae 3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI 0.0039 0.0426 0.0426
Loa Loa (eye worm) retinol dehydrogenase 12 0.0039 0.0426 0.1331

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) = 2.17 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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