Detailed information for compound 174535

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.508 | Formula: C21H35NO3
  • H donors: 1 H acceptors: 2 LogP: 4.11 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1ccc(n1CC[C@@H]1C[C@@H](O)CC(=O)O1)C(CC)CC)CC
  • InChi: 1S/C21H35NO3/c1-5-15(6-2)19-9-10-20(16(7-3)8-4)22(19)12-11-18-13-17(23)14-21(24)25-18/h9-10,15-18,23H,5-8,11-14H2,1-4H3/t17-,18-/m1/s1
  • InChiKey: OKNAQZCHMPMIGW-QZTJIDSGSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trypanosoma brucei hypothetical protein, conserved 0.0456 0.3409 1
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0456 0.3409 0.3409
Brugia malayi YY1-associated factor 2 0.0456 0.3409 0.3409
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0456 0.3409 1
Mycobacterium ulcerans hypothetical protein 0.0029 0 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1282 1 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1282 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1282 1 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1282 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0456 0.3409 1
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0456 0.3409 0.3409
Echinococcus multilocularis SWI:SNF matrix associated 0.1282 1 1
Schistosoma mansoni hypothetical protein 0.1282 1 1
Mycobacterium ulcerans beta-lactamase 0.0029 0 0.5
Mycobacterium leprae Probable lipase LipE 0.0029 0 0.5
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.0456 0.3409 0.3409
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0456 0.3409 0.3409
Schistosoma mansoni cellular tumor antigen P53 0.0148 0.0951 0.0951
Leishmania major hypothetical protein, conserved 0.0456 0.3409 1
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0456 0.3409 0.3409
Echinococcus multilocularis SWI:SNF matrix associated 0.1282 1 1
Plasmodium vivax hypothetical protein, conserved 0.1282 1 1
Loa Loa (eye worm) hypothetical protein 0.0456 0.3409 0.3409
Echinococcus granulosus ring and YY1 binding protein 0.0456 0.3409 0.3409
Trypanosoma brucei hypothetical protein, conserved 0.0456 0.3409 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1282 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1282 1 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0951 0.0951
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1282 1 1
Echinococcus multilocularis zinc finger protein Ran binding 0.0456 0.3409 0.3409
Echinococcus granulosus zinc finger protein Ran binding 0.0456 0.3409 0.3409
Brugia malayi SWIB/MDM2 domain containing protein 0.1282 1 1
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0456 0.3409 0.3409
Loa Loa (eye worm) hypothetical protein 0.0456 0.3409 0.3409
Toxoplasma gondii ran binding protein 0.0456 0.3409 0.3409
Leishmania major hypothetical protein, conserved 0.0456 0.3409 1
Schistosoma mansoni RNA binding protein 0.0456 0.3409 0.3409
Onchocerca volvulus 0.0456 0.3409 0.3409
Echinococcus granulosus tumor protein p63 0.1011 0.784 0.784
Echinococcus multilocularis tumor protein p63 0.1011 0.784 0.784
Trichomonas vaginalis set domain proteins, putative 0.0189 0.1281 0.1281
Brugia malayi Pre-SET motif family protein 0.0166 0.1098 0.1098
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0456 0.3409 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0456 0.3409 0.3409
Chlamydia trachomatis DNA topoisomerase I 0.1282 1 0.5
Chlamydia trachomatis SWIB complex protein 0.1282 1 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1282 1 1
Schistosoma mansoni hypothetical protein 0.1282 1 1
Onchocerca volvulus 0.0148 0.0951 0.0951
Echinococcus multilocularis ring and YY1 binding protein 0.0456 0.3409 0.3409
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0456 0.3409 1
Schistosoma mansoni zinc finger protein 0.0456 0.3409 0.3409
Loa Loa (eye worm) hypothetical protein 0.0456 0.3409 0.3409
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0166 0.1098 0.1098
Loa Loa (eye worm) hypothetical protein 0.0456 0.3409 0.3409
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0456 0.3409 1
Mycobacterium leprae conserved hypothetical protein 0.0029 0 0.5
Schistosoma mansoni hypothetical protein 0.0456 0.3409 0.3409
Onchocerca volvulus 0.0456 0.3409 0.3409
Echinococcus granulosus SWI:SNF matrix associated 0.1282 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0456 0.3409 0.3409
Trypanosoma cruzi hypothetical protein, conserved 0.0456 0.3409 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0456 0.3409 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0456 0.3409 1
Onchocerca volvulus 0.0189 0.1281 0.1281
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0456 0.3409 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0456 0.3409 1
Schistosoma mansoni brg-1 associated factor 0.1282 1 1
Loa Loa (eye worm) hypothetical protein 0.0456 0.3409 0.3409
Leishmania major hypothetical protein, conserved 0.0456 0.3409 1
Mycobacterium ulcerans esterase/lipase LipP 0.0029 0 0.5
Leishmania major hypothetical protein, conserved 0.0456 0.3409 1
Schistosoma mansoni fusion 0.0456 0.3409 0.3409
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0184 0.1238 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0029 0 0.5
Onchocerca volvulus 0.1282 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0456 0.3409 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0456 0.3409 0.3409
Brugia malayi brahma associated protein 60 kDa 0.1282 1 1
Onchocerca volvulus 0.0456 0.3409 0.3409
Loa Loa (eye worm) brahma associated protein 0.1282 1 1
Onchocerca volvulus 0.0456 0.3409 0.3409
Schistosoma mansoni TRABID protein (C64 family) 0.0456 0.3409 0.3409
Leishmania major hypothetical protein, conserved 0.0456 0.3409 1
Schistosoma mansoni hypothetical protein 0.1282 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1282 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1282 1 1
Echinococcus granulosus Zinc finger RanBP2 type 0.0456 0.3409 0.3409
Trypanosoma cruzi WLM domain containing protein, putative 0.0456 0.3409 1
Mycobacterium ulcerans lipase LipD 0.0029 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -4 Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats ChEMBL. 2296019
IC50 (binding) > 100 uM Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats ChEMBL. 2296019
IC50 (binding) > 100 uM Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats ChEMBL. 2296019
Log IC50 (binding) = -4 Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats ChEMBL. 2296019
Relative potency (binding) < 0.01 Ratio of inhibitory activity of compound against HMG-CoA reductase to that of compactin ChEMBL. 2296019
Relative potency (binding) < 0.01 Ratio of inhibitory activity of compound against HMG-CoA reductase to that of compactin ChEMBL. 2296019

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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