Detailed information for compound 71949

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 535.717 | Formula: C32H45N3O4
  • H donors: 0 H acceptors: 3 LogP: 6.36 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCN1C(=O)[C@H](Cc2ccc(cc2)c2cccc(c2)CN(C(=O)OC)CCCC)N(C(=O)[C@@H]1C)C
  • InChi: 1S/C32H45N3O4/c1-6-8-10-11-20-35-24(3)30(36)33(4)29(31(35)37)22-25-15-17-27(18-16-25)28-14-12-13-26(21-28)23-34(19-9-7-2)32(38)39-5/h12-18,21,24,29H,6-11,19-20,22-23H2,1-5H3/t24-,29-/m0/s1
  • InChiKey: PDTFJQCKZCFYPO-OUTSHDOLSA-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 follicle stimulating hormone 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) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089

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
Echinococcus multilocularis carbonic anhydrase 0.0143 0.1646 0.1646
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0036 0.0159 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0159 0.0159
Echinococcus multilocularis carbonic anhydrase 0.0143 0.1646 0.1646
Mycobacterium leprae Isocitrate lyase 0.0244 0.3049 0.4411
Echinococcus granulosus aldo keto reductase 0.0036 0.0159 0.0159
Schistosoma mansoni carbonic anhydrase-related 0.0143 0.1646 0.1646
Loa Loa (eye worm) oxidoreductase 0.0036 0.0159 0.0159
Onchocerca volvulus 0.0036 0.0159 0.5
Plasmodium falciparum carbonic anhydrase 0.0143 0.1646 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0742 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0036 0.0159 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0143 0.1646 0.1646
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0143 0.1646 0.1646
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0237 0.2959 1
Giardia lamblia Aldose reductase 0.0036 0.0159 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.052 0.6898 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0237 0.2959 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0159 0.0159
Schistosoma mansoni pol-related 0.0036 0.0159 0.0159
Onchocerca volvulus 0.0036 0.0159 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0159 0.0159
Loa Loa (eye worm) hypothetical protein 0.0143 0.1646 0.1646
Onchocerca volvulus 0.0036 0.0159 0.5
Echinococcus granulosus aldo keto reductase 0.0036 0.0159 0.0159
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0159 0.0159
Echinococcus granulosus aldo keto reductase 0.0036 0.0159 0.0159
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0237 0.2959 0.2959
Echinococcus granulosus carbonic anhydrase 0.0143 0.1646 0.1646
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0159 0.0159
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0237 0.2959 0.2959
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0168 0.1993 0.1993
Entamoeba histolytica aldose reductase, putative 0.0036 0.0159 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0143 0.1646 0.1646
Trichomonas vaginalis aldo-keto reductase, putative 0.0036 0.0159 0.5
Echinococcus multilocularis aldehyde reductase 0.0026 0.0012 0.0012
Schistosoma mansoni carbonic anhydrase 0.0143 0.1646 0.1646
Trichomonas vaginalis aldo-keto reductase, putative 0.0036 0.0159 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0159 0.0159
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.052 0.6898 1
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.052 0.6898 1
Leishmania major carbonic anhydrase-like protein 0.0237 0.2959 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0036 0.0159 0.0159
Trichomonas vaginalis aldo/keto reductase, putative 0.0036 0.0159 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0159 0.0159
Trichomonas vaginalis aldo/keto reductase, putative 0.0036 0.0159 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0159 0.0159
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0742 1 1
Entamoeba histolytica aldose reductase, putative 0.0036 0.0159 0.5
Echinococcus granulosus carbonic anhydrase 0.0143 0.1646 0.1646
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0159 0.0159
Echinococcus multilocularis aldo keto reductase 0.0036 0.0159 0.0159
Mycobacterium ulcerans isocitrate lyase AceAb 0.052 0.6898 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0036 0.0159 0.5
Schistosoma mansoni hypothetical protein 0.0143 0.1646 0.1646
Trichomonas vaginalis aldo/keto reductase, putative 0.0036 0.0159 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0159 0.0159
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0742 1 1
Onchocerca volvulus 0.0036 0.0159 0.5
Echinococcus granulosus carbonic anhydrase II 0.0237 0.2959 0.2959
Entamoeba histolytica aldose reductase, putative 0.0036 0.0159 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0036 0.0159 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0742 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0159 0.0159
Trichomonas vaginalis aldo-keto reductase, putative 0.0036 0.0159 0.5
Giardia lamblia Aldose reductase 0.0036 0.0159 0.5
Mycobacterium ulcerans isocitrate lyase Icl 0.052 0.6898 1
Loa Loa (eye worm) hypothetical protein 0.0143 0.1646 0.1646
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0036 0.0159 0.0213
Loa Loa (eye worm) carbonic anhydrase 3 0.0237 0.2959 0.2959
Echinococcus multilocularis aldo keto reductase 0.0036 0.0159 0.0159
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0159 0.0159
Trichomonas vaginalis aldo-keto reductase, putative 0.0036 0.0159 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0036 0.0159 0.5
Onchocerca volvulus 0.0036 0.0159 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0143 0.1646 0.1646
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0159 0.0159
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0237 0.2959 0.2959
Loa Loa (eye worm) oxidoreductase 0.0036 0.0159 0.0159
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0159 0.0159
Schistosoma mansoni aldo-keto reductase 0.0036 0.0159 0.0159
Trichomonas vaginalis aldo-keto reductase, putative 0.0036 0.0159 0.5
Echinococcus granulosus aldehyde reductase 0.0026 0.0012 0.0012
Trichomonas vaginalis aldo-keto reductase, putative 0.0036 0.0159 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0036 0.0159 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0159 0.0159
Echinococcus multilocularis aldo keto reductase 0.0036 0.0159 0.0159
Echinococcus multilocularis carbonic anhydrase 0.0143 0.1646 0.1646
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0159 0.0159
Echinococcus granulosus carbonic anhydrase 0.0143 0.1646 0.1646
Schistosoma mansoni carbonic anhydrase-related 0.0143 0.1646 0.1646
Loa Loa (eye worm) oxidoreductase 0.0036 0.0159 0.0159
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0159 0.0159
Trichomonas vaginalis aldo-keto reductase, putative 0.0036 0.0159 0.5
Loa Loa (eye worm) oxidoreductase 0.0036 0.0159 0.0159
Onchocerca volvulus 0.0036 0.0159 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0036 0.0159 0.0159
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0159 0.0159
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0159 0.0159
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0237 0.2959 0.2959
Schistosoma mansoni aldo-keto reductase 0.0036 0.0159 0.0159
Schistosoma mansoni carbonic anhydrase-related 0.0143 0.1646 0.1646
Echinococcus granulosus hypothetical protein 0.0036 0.0159 0.0159
Echinococcus multilocularis aldo keto reductase 0.0036 0.0159 0.0159
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.052 0.6898 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0036 0.0159 0.0159
Trypanosoma brucei carbonic anhydrase-like protein 0.0237 0.2959 1
Brugia malayi follicle stimulating hormone receptor 0.0168 0.1993 0.1993
Loa Loa (eye worm) hypothetical protein 0.0143 0.1646 0.1646
Toxoplasma gondii hypothetical protein 0.0143 0.1646 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0159 0.0159
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0036 0.0159 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0036 0.0159 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0143 0.1646 0.1646
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0159 0.0159
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0143 0.1646 0.1646
Loa Loa (eye worm) oxidoreductase 0.0036 0.0159 0.0159
Echinococcus multilocularis carbonic anhydrase II 0.0237 0.2959 0.2959
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0237 0.2959 0.2959
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0036 0.0159 0.0159

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 8.9 nM Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay. ChEMBL. 15026057
EC50 (functional) = 8.9 nM Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay. ChEMBL. 15026057
EC50 (functional) = 48 nM Agonistic activity of the compound was determined in CHO-hFSHR cell-based cAMP accumulation assay ChEMBL. 15026057
EC50 (functional) = 48 nM Agonistic activity of the compound was determined in CHO-hFSHR cell-based cAMP accumulation assay ChEMBL. 15026057
EC50 (functional) = 59 nM Agonistic activity of the compound was determined in CHO-hFSHR cell-based cAMP accumulation assay ChEMBL. 15026057
EC50 (functional) = 59 nM Agonistic activity of the compound was determined in CHO-hFSHR cell-based cAMP accumulation assay ChEMBL. 15026057

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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