Detailed information for compound 1751543

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 641.005 | Formula: C29H32Cl3N3O5S
  • H donors: 2 H acceptors: 4 LogP: 5.67 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@H](C)[C@H](CN(Cc2ccc(c(c2)Cl)Cl)C)Oc2c(C1=O)cccc2NS(=O)(=O)c1ccc(cc1)Cl)C
  • InChi: 1S/C29H32Cl3N3O5S/c1-18-14-35(19(2)17-36)29(37)23-5-4-6-26(33-41(38,39)22-10-8-21(30)9-11-22)28(23)40-27(18)16-34(3)15-20-7-12-24(31)25(32)13-20/h4-13,18-19,27,33,36H,14-17H2,1-3H3/t18-,19+,27-/m0/s1
  • InChiKey: URXZZUBQVMOKIH-CUMRGQLISA-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 paired box 8 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_139945 All targets in OG5_139945
Brugia malayi Pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
Loa Loa (eye worm) pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
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
Mycobacterium tuberculosis Probable thioesterase TesA 0.0019 0.0024 0.0024
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.011 0.0091
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.4054 1 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0034 0.0061 0.0061
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.4054 1 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0019 0.0024 0.001
Toxoplasma gondii type I fatty acid synthase, putative 0.0024 0.0037 0.0031
Mycobacterium ulcerans Type I modular polyketide synthase 0.0023 0.0034 0.0019
Mycobacterium ulcerans polyketide synthase Pks13 0.0034 0.0061 0.0047
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0023 0.0034 0.0034
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0022 0.0032 0.0032
Toxoplasma gondii type I fatty acid synthase, putative 0.0016 0.0017 0.0012
Mycobacterium leprae Probable polyketide synthase Pks1 0.0024 0.0037 0.0023
Onchocerca volvulus 0.035 0.0842 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0068 0.0771
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0015 0.0014 0.0008
Loa Loa (eye worm) hypothetical protein 0.0017 0.0019 0.0191
Mycobacterium ulcerans Type I modular polyketide synthase 0.0023 0.0034 0.0019
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.0037 0.0023
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0024 0.0037 0.0023
Brugia malayi Pax transcription factor protein 2 0.0291 0.0696 0.0678
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.4054 1 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0018 0.0023 0.0008
Echinococcus granulosus inhibitor of apoptosis protein 0.0031 0.0053 0.0088
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0021 0.003 0.003
Mycobacterium ulcerans polyketide synthase 0.0024 0.0037 0.0023
Onchocerca volvulus 0.004 0.0075 0.0559
Onchocerca volvulus 0.0291 0.0696 0.8195
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1583 0.3891 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0013 0.0009 0.0009
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0023 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0013 0.0009 0.0067
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0021 0.003 0.0319
Plasmodium falciparum dihydroorotate dehydrogenase 0.4054 1 0.5
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0043 0.0084 0.0065
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0031 0.0053 0.0034
Onchocerca volvulus 0.0031 0.0053 0.0286
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.1583 0.3891 1
Loa Loa (eye worm) fatty acid synthase 0.0023 0.0033 0.0354
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0031 0.0053 0.0088
Loa Loa (eye worm) hypothetical protein 0.0038 0.0072 0.082
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.011 0.0091
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0018 0.0023 0.0008
Leishmania major dihydroorotate dehydrogenase 0.4054 1 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0031 0.0053 0.0034
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.4054 1 1
Echinococcus multilocularis inhibitor of apoptosis protein 0.0031 0.0053 0.0088
Loa Loa (eye worm) hypothetical protein 0.0031 0.0053 0.0595
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.4054 1 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0023 0.0034 0.0019
Brugia malayi AMP-binding enzyme family protein 0.0021 0.003 0.0011
Loa Loa (eye worm) hypothetical protein 0.0031 0.0053 0.0595
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0019 0.0023 0.0023
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.1583 0.3891 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0053 0.0034
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1583 0.3891 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.4054 1 0.5
Brugia malayi hypothetical protein 0.035 0.0842 0.0825
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0023 0.0034 0.0019
Schistosoma mansoni dihydroorotate dehydrogenase 0.4054 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1583 0.3891 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1583 0.3891 0.5
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.0696 0.8253
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0023 0.0034 0.0014
Mycobacterium ulcerans thioesterase 0.0019 0.0024 0.001
Mycobacterium ulcerans thioesterase TesA 0.0019 0.0024 0.001
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0024 0.0037 0.0023
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0019 0.0191
Mycobacterium leprae Polyketide synthase Pks13 0.0034 0.0061 0.0047
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.1583 0.3891 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0016 0.0018 0.0018
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0023 0.0034 0.0019
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0024 0.0037 0.0023
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0023 0.0034 0.0034
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0031 0.0053 0.0034
Schistosoma mansoni inhibitor of apoptosis protein 0.0031 0.0053 0.0034
Loa Loa (eye worm) hypothetical protein 0.035 0.0842 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0034 0.0061 0.0061
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0068 0.0049
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.011 0.1271
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.4054 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.1583 0.3891 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.011 0.1271
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.4054 1 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.1583 0.3891 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0023 0.0034 0.0019
Brugia malayi Zinc finger, C2H2 type family protein 0.1583 0.3891 0.3879
Onchocerca volvulus Deterin homolog 0.0031 0.0053 0.0286
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0018 0.0023 0.0008
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0024 0.0037 0.0037
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0031 0.0053 0.0088
Onchocerca volvulus Fatty acid synthase homolog 0.0041 0.0079 0.0603
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.4054 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.4054 1 1
Mycobacterium ulcerans polyketide synthase 0.0023 0.0034 0.0019
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0024 0.0037 0.0037
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0024 0.0037 0.0037
Schistosoma mansoni hypothetical protein 0.0037 0.0068 0.0049
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0022 0.0032 0.0032
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1583 0.3891 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.1583 0.3891 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.4054 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 13.65 uM PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (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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