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