Detailed information for compound 1633064

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.89 | Formula: C18H22ClNO4S
  • H donors: 1 H acceptors: 3 LogP: 3.44 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(Cl)c(c2)OS(=O)(=O)N
  • InChi: 1S/C18H22ClNO4S/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(24-25(20,22)23)15(19)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3,(H2,20,22,23)/t11-,12+,14-,18-/m0/s1
  • InChiKey: OCMPCNKBNUQUCT-JPVZDGGYSA-N  

Network

Hover on a compound node to display the structore

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
Entamoeba histolytica histone deacetylase, putative 0.0304 0.5085 0.5
Plasmodium falciparum histone deacetylase 2 0.0428 0.9117 1
Echinococcus granulosus histone deacetylase 6 0.0428 0.9117 0.8203
Brugia malayi Histone deacetylase family protein 0.0428 0.9117 1
Trichomonas vaginalis histone deacetylase, putative 0.0304 0.5085 0.5
Plasmodium falciparum histone deacetylase, putative 0.0428 0.9117 1
Loa Loa (eye worm) histone deacetylase 1 0.0304 0.5085 0.5578
Trypanosoma cruzi histone deacetylase, putative 0.0428 0.9117 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.0141 0.0155
Leishmania major histone deacetylase, putative 0.0428 0.9117 1
Schistosoma mansoni histone deacetylase 4 5 0.0428 0.9117 0.8203
Trypanosoma brucei histone deacetylase 3 0.0428 0.9117 1
Trichomonas vaginalis histone deacetylase, putative 0.0304 0.5085 0.5
Loa Loa (eye worm) histone deacetylase 3 0.0304 0.5085 0.5578
Trichomonas vaginalis histone deacetylase, putative 0.0304 0.5085 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0304 0.5085 0.5
Echinococcus multilocularis histone deacetylase 7 0.0428 0.9117 0.8203
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0304 0.5085 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0428 0.9117 0.8203
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0304 0.5085 0.5
Loa Loa (eye worm) hypothetical protein 0.0304 0.5085 0.5578
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0304 0.5085 0.5
Echinococcus granulosus histone deacetylase 7 0.0428 0.9117 0.8203
Echinococcus multilocularis histone deacetylase 6 0.0455 1 1
Loa Loa (eye worm) histone deacetylase 7A 0.0428 0.9117 1
Echinococcus multilocularis histone deacetylase 6 0.0428 0.9117 0.8203
Leishmania major histone deacetylase, putative 0.0428 0.9117 1
Toxoplasma gondii histone deacetylase HDAC1 0.0428 0.9117 1
Brugia malayi Histone deacetylase family protein 0.0428 0.9117 1
Echinococcus granulosus histone deacetylase 0.0428 0.9117 0.8203
Trypanosoma cruzi histone deacetylase, putative 0.0428 0.9117 1
Loa Loa (eye worm) histone deacetylase 11 0.0304 0.5085 0.5578
Onchocerca volvulus Histone deacetylase 10 homolog 0.0304 0.5085 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0304 0.5085 0.5
Echinococcus multilocularis histone deacetylase 0.0428 0.9117 0.8203
Plasmodium vivax histone deacetylase, putative 0.0428 0.9117 1
Trichomonas vaginalis histone deacetylase, putative 0.0304 0.5085 0.5
Loa Loa (eye worm) histone deacetylase 0.0428 0.9117 1
Plasmodium vivax histone deacetylase 2, putative 0.0428 0.9117 1
Echinococcus multilocularis histone deacetylase 6 0.0428 0.9117 0.8203
Loa Loa (eye worm) hypothetical protein 0.0304 0.5085 0.5578
Trypanosoma brucei histone deacetylase, putative 0.0428 0.9117 1
Trypanosoma brucei histone deacetylase 4 0.0428 0.9117 1
Trypanosoma cruzi histone deacetylase, putative 0.0428 0.9117 1
Giardia lamblia Histone deacetylase 0.0304 0.5085 0.5
Brugia malayi hypothetical protein 0.0347 0.6503 0.3516
Echinococcus granulosus histone deacetylase 6 0.0428 0.9117 0.8203
Schistosoma mansoni histone deacetylase hda2 0.0455 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.44 nM Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry ChEMBL. 22455789
IC50 (binding) = 3.4 nM Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry ChEMBL. 22455789

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.