Detailed information for compound 1377542

Basic information

Technical information
  • TDR Targets ID: 1377542
  • Name: CAS-1201595
  • MW: 429.529 | Formula: C23H27NO5S
  • H donors: 3 H acceptors: 5 LogP: 0.17 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(=C2c3ccsc3CCc3c2cccc3)CC1.OC(=O)C[C@H](C(=O)O)O
  • InChi: 1S/C19H21NS.C4H6O5/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.1/s1
  • InChiKey: IWAWCPZVTXCFKD-ARGLLVQISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • NCGC00017153-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cytochrome P450, putative 0.0016 0.0018 0.0121
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0019 0.0098 0.0099
Onchocerca volvulus 0.0079 0.1316 0.2157
Schistosoma mansoni hypothetical protein 0.0016 0.0018 0.0067
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0612 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0016 0.0018 0.0121
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0612 1
Trypanosoma brucei cytochrome P450, putative 0.0016 0.0018 0.0121
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.0866 0.1963
Loa Loa (eye worm) follicle stimulating hormone receptor 0.023 0.4414 1
Brugia malayi Protein-tyrosine phosphatase 0.0094 0.1618 0.3665
Loa Loa (eye worm) hypothetical protein 0.0162 0.3021 0.6845
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0085 0.1448 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.0516 0.5871
Loa Loa (eye worm) hypothetical protein 0.018 0.3374 0.7644
Brugia malayi hypothetical protein 0.0024 0.0186 0.0421
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0186 0.0188
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0019 0.0098 0.0373
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.0612 1
Onchocerca volvulus 0.0024 0.0186 0.0305
Schistosoma mansoni inositol monophosphatase 0.0045 0.0612 0.234
Schistosoma mansoni single-minded 0.0048 0.0689 0.2635
Schistosoma mansoni inositol monophosphatase 0.0045 0.0612 0.234
Loa Loa (eye worm) hypothetical protein 0.0024 0.0186 0.0421
Schistosoma mansoni lipoxygenase 0.0142 0.2614 1
Brugia malayi hypothetical protein 0.0024 0.0186 0.0421
Toxoplasma gondii RNA-directed DNA polymerase 0.0085 0.1448 1
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0313 0.6103 1
Brugia malayi Telomerase reverse transcriptase 0.0227 0.4354 0.9864
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0431 0.0436
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0019 0.0098 0.0373
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.0788 0.1785
Onchocerca volvulus 0.0036 0.0431 0.0707
Schistosoma mansoni rab6-interacting 0.0024 0.0186 0.0711
Trypanosoma brucei telomerase reverse transcriptase 0.0085 0.1448 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0016 0.0018 0.0121
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0612 0.4224
Loa Loa (eye worm) hypothetical protein 0.0089 0.152 0.3444
Plasmodium vivax telomerase reverse transcriptase, putative 0.0085 0.1448 1
Trypanosoma cruzi cytochrome P450, putative 0.0016 0.0018 0.0121
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0186 0.0186
Leishmania major cytochrome p450-like protein 0.0016 0.0018 0.0121
Schistosoma mansoni rab6-interacting 0.0024 0.0186 0.0711
Brugia malayi Doublecortin family protein 0.0024 0.0186 0.0421
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.0866 0.0875
Loa Loa (eye worm) hypothetical protein 0.0024 0.0186 0.0421
Loa Loa (eye worm) hypoxia-induced factor 1 0.015 0.2764 0.6262
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0019 0.0098 0.0099
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.0612 1
Brugia malayi Cytochrome P450 family protein 0.0016 0.0018 0.004
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0019 0.0098 0.0373
Loa Loa (eye worm) CYP4Cod1 0.0016 0.0018 0.004
Brugia malayi hypoxia-induced factor 1 0.015 0.2764 0.6262
Mycobacterium ulcerans putative regulatory protein 0.0036 0.0431 0.4876
Brugia malayi Inositol-1 0.0045 0.0612 0.1386
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0019 0.0098 0.0098
Schistosoma mansoni lipoxygenase 0.01 0.1737 0.6644
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0498 0.9902 1
Echinococcus granulosus cytochrome P450 2K1 0.0016 0.0018 0.0018
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.0866 0.3314
Schistosoma mansoni protein tyrosine phosphatase 0.0019 0.0098 0.0373
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.2614 0.2614
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0019 0.0098 0.0099
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.0866 1
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.0186 0.0186
Leishmania major telomerase reverse transcriptase, putative 0.0085 0.1448 1
Brugia malayi hypothetical protein 0.0162 0.3021 0.6845
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0019 0.0098 0.0221
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.0612 0.4153
Loa Loa (eye worm) doublecortin family protein 0.0024 0.0186 0.0421
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0689 0.2635
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.0516 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0019 0.0098 0.0098
Plasmodium falciparum telomerase reverse transcriptase 0.0085 0.1448 1
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.0612 0.0618
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0019 0.0098 0.0099
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0186 0.0188
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.0878 0.1989
Loa Loa (eye worm) hypothetical protein 0.0074 0.1219 0.2761
Loa Loa (eye worm) inositol-1 0.0045 0.0612 0.1386
Echinococcus granulosus RUN 0.0024 0.0186 0.0186
Schistosoma mansoni hypothetical protein 0.0024 0.0186 0.0711
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0019 0.0098 0.0373
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0016 0.0018 0.0121
Loa Loa (eye worm) cytochrome P450 0.0016 0.0018 0.004
Leishmania major cytochrome p450-like protein 0.0016 0.0018 0.0121
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.0866 1
Echinococcus multilocularis 0.0016 0.0018 0.0018
Giardia lamblia Telomerase catalytic subunit 0.0085 0.1448 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0019 0.0098 0.0099
Brugia malayi PAS domain containing protein 0.0048 0.0689 0.1561
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0019 0.0098 0.0098
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.0866 0.0866
Brugia malayi follicle stimulating hormone receptor 0.023 0.4414 1
Brugia malayi Cytochrome P450 family protein 0.0016 0.0018 0.004
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0612 0.4224
Brugia malayi cytochrome P450 0.0016 0.0018 0.004
Echinococcus multilocularis RUN 0.0024 0.0186 0.0188
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.0186 0.0188
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0612 0.4224
Brugia malayi Cytochrome P450 family protein 0.0058 0.0878 0.1989
Onchocerca volvulus 0.0024 0.0186 0.0305
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.0612 0.5
Brugia malayi N-terminal motif family protein 0.018 0.3374 0.7644
Brugia malayi Cytochrome P450 family protein 0.0016 0.0018 0.004
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.018 0.3374 0.5528
Schistosoma mansoni loxhd1 0.0024 0.0186 0.0711
Echinococcus granulosus single minded 2 0.0036 0.0431 0.0431
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0016 0.0018 0.0121
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0186 0.0186
Loa Loa (eye worm) hypothetical protein 0.0074 0.1219 0.2761
Schistosoma mansoni polycystin 1-related 0.0024 0.0186 0.0711
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.0866 0.5984
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.0612 0.6998
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0018 0.004
Leishmania major cytochrome p450-like protein 0.0016 0.0018 0.0121
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0018 0.004
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.0612 0.0612
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0612 0.4224
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0016 0.0018 0.0121
Loa Loa (eye worm) hypothetical protein 0.0074 0.1219 0.2761
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0057 0.0866 1
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0431 0.0978
Leishmania major protein kinase, putative 0.0016 0.0035 0.0243
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0498 0.9902 0.9902
Schistosoma mansoni cytochrome P450 0.0016 0.0018 0.0067
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0019 0.0098 0.0099
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0085 0.1448 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0019 0.0098 0.0373
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.2614 0.264

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.258925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.981071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (ADMET) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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