Detailed information for compound 939331

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.097 | Formula: C24H31ClN2O4S2
  • H donors: 2 H acceptors: 4 LogP: 2.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN1c2ccccc2Sc2c1cc(Cl)cc2.CCS(=O)(=O)O
  • InChi: 1S/C22H25ClN2OS.C2H6O3S/c23-15-6-9-22-20(12-15)25(19-4-1-2-5-21(19)27-22)11-3-10-24-16-7-8-17(24)14-18(26)13-16;1-2-6(3,4)5/h1-2,4-6,9,12,16-18,26H,3,7-8,10-11,13-14H2;2H2,1H3,(H,3,4,5)/t16-,17+,18+;
  • InChiKey: TZDSHVRGWKAGEA-KJEGMACNSA-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
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1013 0.2015
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0178 0.3961 1
Brugia malayi hypothetical protein 0.003 0.027 0.0681
Entamoeba histolytica hypothetical protein 0.0119 0.2494 0.2252
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0168 0.3697 0.8869
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0178 0.3961 1
Schistosoma mansoni hypothetical protein 0.0041 0.0537 0.0491
Trypanosoma cruzi GMP reductase 0.0178 0.3961 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0178 0.3961 1
Echinococcus granulosus geminin 0.0205 0.4623 0.3816
Loa Loa (eye worm) GMP reductase 0.0074 0.1359 0.2952
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0178 0.3961 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0178 0.3961 0.7971
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0168 0.3697 1
Toxoplasma gondii IMP dehydrogenas 0.0178 0.3961 1
Onchocerca volvulus Putative GMP reductase 0.0074 0.1359 0.5
Plasmodium falciparum kinesin-5 0.0032 0.0312 0.0125
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0074 0.1359 0.3431
Schistosoma mansoni hypothetical protein 0.0205 0.4623 0.9415
Schistosoma mansoni hypothetical protein 0.0215 0.489 1
Echinococcus multilocularis geminin 0.0205 0.4623 0.3816
Echinococcus multilocularis kinesin family 1 0.0247 0.5694 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0178 0.3961 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0178 0.3961 1
Loa Loa (eye worm) IMP dehydrogenase 1 0.0178 0.3961 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0537 0.1356
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0119 0.2494 0.2252
Leishmania major inosine-5-monophosphate dehydrogenase 0.0178 0.3961 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0032 0.0312 0.0116
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0074 0.1359 0.3431
Schistosoma mansoni hypothetical protein 0.0205 0.4623 0.9415
Loa Loa (eye worm) kinesin-like protein KLP2 0.0032 0.0312 0.0116
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1013 0.2558
Trypanosoma cruzi GMP reductase 0.0178 0.3961 1
Leishmania major guanosine monophosphate reductase 0.0178 0.3961 1
Plasmodium vivax kinesin-5 0.0032 0.0312 0.0125
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0178 0.3961 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0094 0.1847 0.0954
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1013 0.2558
Giardia lamblia DNA repair protein RAD52 0.042 1 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0178 0.3961 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0168 0.3697 1
Trypanosoma brucei GMP reductase 0.0178 0.3961 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0537 0.0725
Brugia malayi Kinesin motor domain containing protein 0.0032 0.0312 0.0789
Echinococcus granulosus kinesin family 1 0.0247 0.5694 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1013 0.2015
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0178 0.3961 0.5
Brugia malayi GMP reductase 0.0074 0.1359 0.3431

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-cyp2c19 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-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) = 0.063095734 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
Potency (ADMET) = 0.0631 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 (functional) = 5.0119 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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