Detailed information for compound 34791

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 647.695 | Formula: C33H33N3O9S
  • H donors: 6 H acceptors: 8 LogP: 7.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCCC/N=C(/N/N=C/c1cc2CCc3c(c2c(c1C(=O)O)O)c(O)c1c(c3OC)C(=O)c2c(C1=O)cc(c(c2O)C)O)\S
  • InChi: 1S/C33H33N3O9S/c1-4-5-6-7-10-34-33(46)36-35-13-16-11-15-8-9-17-22(20(15)28(40)21(16)32(43)44)29(41)24-25(31(17)45-3)30(42)23-18(27(24)39)12-19(37)14(2)26(23)38/h11-13,37-38,40-41H,4-10H2,1-3H3,(H,43,44)(H2,34,36,46)/b35-13+
  • InChiKey: LCMVJWXILHLRGD-JAVXJAORSA-N  


Substructure search Similarity search

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 steroid sulfatase (microsomal), isozyme S Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_130476 All targets in OG5_130476
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans arylsulfatase AtsB steroid sulfatase (microsomal), isozyme S 583 aa 470 aa 23.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0147 0.0199 0.4576
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0016 0.2046
Toxoplasma gondii 5'-3' exonuclease, N-terminal resolvase family domain-containing protein 0.0039 0.0025 0.0066
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0025 0.2225
Trypanosoma cruzi mitochondrial DNA polymerase I protein A, putative 0.0033 0.0014 0.0006
Echinococcus granulosus peregrin 0.0028 0.0007 0.0609
Trypanosoma brucei telomerase reverse transcriptase 0.1691 0.2703 1
Schistosoma mansoni hypothetical protein 0.0028 0.0007 0.0843
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0055 0.1274
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0016 0.2046
Schistosoma mansoni rotamase 0.0032 0.0013 0.1676
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0032 0.0013 0.0308
Entamoeba histolytica DNA-directed DNA polymerase, putative 0.0033 0.0014 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0007 0.0843
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.008 0.0091 0.0311
Brugia malayi hypothetical protein 0.0293 0.0436 0.0591
Brugia malayi DNA polymerase I family protein 0.0033 0.0014 0.001
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0113 0.0144 0.5
Plasmodium vivax plastid replication-repair enzyme, putative 0.0033 0.0014 0.0026
Loa Loa (eye worm) hypothetical protein 0.0033 0.0014 0.0317
Echinococcus multilocularis expressed protein 0.0032 0.0013 0.121
Treponema pallidum DNA polymerase I (polA) 0.0113 0.0144 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.0111 1
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0007 0.0155
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0007 0.0609
Onchocerca volvulus Alhambra homolog 0.0028 0.0007 0.0007
Trypanosoma brucei mitochondrial DNA polymerase I protein A, putative 0.0033 0.0014 0.0006
Brugia malayi jmjC domain containing protein 0.0034 0.0016 0.0013
Loa Loa (eye worm) hypothetical protein 0.0293 0.0436 1
Toxoplasma gondii helicase, putative 0.0033 0.0014 0.0026
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0016 0.1477
Schistosoma mansoni DNA polymerase I 0.0033 0.0014 0.1726
Schistosoma mansoni jumonji domain containing protein 0.0073 0.008 1
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.008 0.0091 0.0292
Loa Loa (eye worm) hypothetical protein 0.0028 0.0007 0.0155
Onchocerca volvulus 0.0293 0.0436 0.0436
Loa Loa (eye worm) hypothetical protein 0.0048 0.0039 0.0906
Brugia malayi jmjC domain containing protein 0.0092 0.0111 0.0144
Toxoplasma gondii peptidylprolyl isomerase 0.0032 0.0012 0.002
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.008 0.0091 0.0292
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.008 0.0091 0.0311
Toxoplasma gondii DNA polymerase I domain-containing protein 0.0033 0.0014 0.0026
Giardia lamblia Telomerase catalytic subunit 0.1691 0.2703 1
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0016 0.1477
Echinococcus multilocularis peregrin 0.0028 0.0007 0.0609
Trichomonas vaginalis DNA polymerase I, putative 0.0033 0.0014 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0007 0.0609
Leishmania major mitochondrial DNA polymerase I protein A, putative 0.0033 0.0014 0.0006
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0113 0.0144 1
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0013 0.7539
Plasmodium falciparum plastid replication-repair enzyme 0.0033 0.0014 0.0026
Trypanosoma cruzi mitochondrial DNA polymerase I protein A, putative 0.0033 0.0014 0.0006
Mycobacterium ulcerans DNA polymerase I 0.0113 0.0144 1
Toxoplasma gondii RNA-directed DNA polymerase 0.1691 0.2703 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.1691 0.2703 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1691 0.2703 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1691 0.2703 1
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0032 0.0013 0.0009
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0016 0.0376
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.008 0.0091 0.0292
Trypanosoma brucei mitochondrial DNA polymerase I protein A, putative 0.0033 0.0014 0.0006
Brugia malayi hypothetical protein 0.0347 0.0524 0.0713
Chlamydia trachomatis DNA polymerase I 0.0113 0.0144 0.5
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0113 0.0144 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0025 0.2225
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.0111 1
Echinococcus granulosus expressed protein 0.0032 0.0013 0.121
Brugia malayi Telomerase reverse transcriptase 0.4501 0.7258 1
Trichomonas vaginalis rotamase, putative 0.0032 0.0013 0.7539
Plasmodium falciparum telomerase reverse transcriptase 0.1691 0.2703 1
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.008 0.0091 0.0292
Leishmania major telomerase reverse transcriptase, putative 0.1691 0.2703 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 uM Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes) ChEMBL. 11992772
IC50 (binding) = 8 uM Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes) ChEMBL. 11992772

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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