Detailed information for compound 154517

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 503.672 | Formula: C32H41NO4
  • H donors: 1 H acceptors: 2 LogP: 7.69 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCC1/C(=C(/OCCCc2ccccc2)\O)/C(=NC(=C1C(=O)OCCCc1ccccc1)C)C
  • InChi: 1S/C32H41NO4/c1-4-5-8-21-28-29(31(34)36-22-13-19-26-15-9-6-10-16-26)24(2)33-25(3)30(28)32(35)37-23-14-20-27-17-11-7-12-18-27/h6-7,9-12,15-18,28,34H,4-5,8,13-14,19-23H2,1-3H3/b31-29+
  • InChiKey: SRXLAVOHOUQJFM-OWWNRXNESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Giardia lamblia Farnesyl diphosphate synthase 0.1302 1 0.5
Leishmania major polyprenyl synthase, putative 0.0587 0.4207 0.3023
Loa Loa (eye worm) carbonic anhydrase 3 0.0277 0.1698 0.1698
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0398 0.2674 0.2044
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0398 0.2674 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.1302 1 1
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0398 0.2674 0.2044
Onchocerca volvulus Matrilysin homolog 0.0235 0.1357 1
Echinococcus granulosus carbonic anhydrase II 0.0277 0.1698 0.0984
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.1302 1 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0398 0.2674 1
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0495 0.3464 0.3385
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0495 0.3464 0.3385
Onchocerca volvulus Matrix metalloproteinase homolog 0.0149 0.0664 0.4894
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.1302 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1302 1 1
Leishmania major farnesyl pyrophosphate synthase 0.1302 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.1302 1 1
Schistosoma mansoni carbonic anhydrase 0.0165 0.0792 0.0577
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0398 0.2674 0.2586
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0082 0.0119 0.0119
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1302 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.0398 0.2674 0.2674
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0398 0.2674 0.1176
Loa Loa (eye worm) matrixin family protein 0.0149 0.0664 0.0664
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0165 0.0792 0.0792
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0153 0.0693 0.0476
Brugia malayi Matrixin family protein 0.0248 0.1466 0.1466
Echinococcus multilocularis carbonic anhydrase II 0.0277 0.1698 0.0984
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0587 0.4207 0.4207
Trypanosoma cruzi polyprenyl synthase, putative 0.0587 0.4207 0.3023
Treponema pallidum octaprenyl-diphosphate synthase 0.0587 0.4207 0.5
Brugia malayi Hemopexin family protein 0.0095 0.0228 0.0228
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.1302 1 1
Leishmania major solanesyl-diphosphate synthase, putative 0.0398 0.2674 0.1176
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0495 0.3464 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.0792 0.0792
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0277 0.1698 0.1504
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0277 0.1698 0.1698
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1302 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0398 0.2674 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0398 0.2674 0.2044
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0277 0.1698 0.1698
Schistosoma mansoni farnesyl pyrophosphate synthase 0.1302 1 1
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0587 0.4207 0.4207
Loa Loa (eye worm) hypothetical protein 0.0082 0.0119 0.0119
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1302 1 0.5
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0398 0.2674 0.5
Plasmodium falciparum octaprenyl pyrophosphate synthase 0.0398 0.2674 0.2044
Schistosoma mansoni hypothetical protein 0.0165 0.0792 0.0577
Brugia malayi Polyprenyl synthetase family protein 0.0398 0.2674 0.2674
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.1302 1 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0165 0.0792 0.0577
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0495 0.3464 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1302 1 0.5
Schistosoma mansoni glutathione synthetase 0.0398 0.2674 0.2503
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0165 0.0792 0.0792
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0587 0.4207 0.3709
Onchocerca volvulus 0.0095 0.0228 0.1679
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0398 0.2674 0.2044
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.033 0.2131 0.1454
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0398 0.2674 0.1176
Trypanosoma brucei farnesyl pyrophosphate synthase 0.1302 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.0693 0.0693
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0587 0.4207 0.3709
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0165 0.0792 0.0792
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0398 0.2674 0.1176
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0165 0.0792 0.0792
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.1302 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0165 0.0792 0.0792
Loa Loa (eye worm) polyprenyl synthetase 0.1302 1 1
Schistosoma mansoni trans-prenyltransferase 0.0398 0.2674 0.2503
Schistosoma mansoni carbonic anhydrase-related 0.0165 0.0792 0.0577
Trypanosoma cruzi polyprenyl synthase, putative 0.0587 0.4207 0.3023
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0587 0.4207 0.4072
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.033 0.2131 0.1454
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0277 0.1698 0.1698
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0165 0.0792 0.0792
Loa Loa (eye worm) matrixin family protein 0.0248 0.1466 0.1466
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.1302 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.0792 0.0792
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0277 0.1698 0.1504
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0398 0.2674 0.1176
Schistosoma mansoni carbonic anhydrase-related 0.0165 0.0792 0.0577
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0495 0.3464 0.3385
Loa Loa (eye worm) hypothetical protein 0.0165 0.0792 0.0792
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0398 0.2674 0.2044
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.0398 0.2674 0.2586

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) % Survival days of vincristine (0.1 mg/kg, ip) treated mice after 100 mg/kg, ip dose of the compound divided by survival days of mice treated by vincristine (0.1 mg/kg, ip) alone; No data ChEMBL. 11206476
Activity (functional) 0 % Survival days of vincristine (0.1 mg/kg, ip) treated mice after 100 mg/kg, ip dose of the compound divided by survival days of mice treated by vincristine (0.1 mg/kg, ip) alone; No data ChEMBL. 11206476
Resistance index (functional) = 22.7 Resistance index of the compound determined as the ratio of IC50 of doxorubin with compound (1 ug/mL) in KB VJ300 cells divided by the control tested in vitro ChEMBL. 11206476

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.