Detailed information for compound 1754645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 559.719 | Formula: C32H37N3O4S
  • H donors: 1 H acceptors: 3 LogP: 4.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H]1N(Cc2ccccc2)CC2(c3c1n(C)c1c3ccc(c1)OC)CCN(CC2)S(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C32H37N3O4S/c1-23-9-12-26(13-10-23)40(37,38)35-17-15-32(16-18-35)22-34(20-24-7-5-4-6-8-24)29(21-36)31-30(32)27-14-11-25(39-3)19-28(27)33(31)2/h4-14,19,29,36H,15-18,20-22H2,1-3H3/t29-/m0/s1
  • InChiKey: ZWZQELIZCAQILB-LJAQVGFWSA-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
Brugia malayi Pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
Onchocerca volvulus 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 ulcerans flavin-containing monoamine oxidase AofH 0.3313 0.9065 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0233 0.059 0.2031
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0998 0.2694 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.0204 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.3313 0.9065 1
Mycobacterium ulcerans DNA polymerase I 0.0054 0.0097 0.0048
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.024 0.0222
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0233 0.059 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.059 0.7666
Mycobacterium tuberculosis Probable reductase 0.0106 0.024 0.0222
Onchocerca volvulus 0.0291 0.0748 0.0556
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0076 0.0026
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0233 0.059 1
Plasmodium falciparum telomerase reverse transcriptase 0.0998 0.2694 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.0273 0.0261
Trypanosoma brucei trypanothione reductase 0.0047 0.0076 0.0083
Brugia malayi SWIRM domain containing protein 0.0233 0.059 0.0722
Loa Loa (eye worm) hypothetical protein 0.0233 0.059 0.7666
Loa Loa (eye worm) hypothetical protein 0.0233 0.059 0.7666
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0998 0.2694 1
Loa Loa (eye worm) glutathione reductase 0.0047 0.0076 0.0062
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.3079 0.8423 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0998 0.2694 1
Brugia malayi Telomerase reverse transcriptase 0.2655 0.7254 1
Brugia malayi hypothetical protein 0.0233 0.059 0.0722
Schistosoma mansoni amine oxidase 0.0233 0.059 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.0204 0.0567
Trypanosoma cruzi UDP-galactopyranose mutase 0.0233 0.059 0.2031
Plasmodium falciparum thioredoxin reductase 0.0047 0.0076 0.0083
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0204 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0233 0.059 0.2191
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.024 0.0222
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0233 0.059 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0233 0.059 0.064
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.024 0.0222
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.0204 0.2545
Schistosoma mansoni kinase 0.0047 0.0078 0.0118
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0204 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.059 0.7666
Trypanosoma brucei telomerase reverse transcriptase 0.0998 0.2694 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.0273 0.0261
Echinococcus multilocularis 0.0233 0.059 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0054 0.0097 0.5
Toxoplasma gondii thioredoxin reductase 0.0047 0.0076 0.0282
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.0273 0.3557
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0233 0.059 0.0595
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.0204 0.2545
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0204 0.0567
Schistosoma mansoni amine oxidase 0.0233 0.059 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0204 1
Leishmania major telomerase reverse transcriptase, putative 0.0998 0.2694 1
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0076 0.0083
Mycobacterium ulcerans monoamine oxidase 0.0233 0.059 0.0595
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0076 0.0081
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0204 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0233 0.059 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0233 0.059 0.0722
Mycobacterium ulcerans dehydrogenase 0.0233 0.059 0.0595
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0204 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0204 0.0567
Plasmodium falciparum glutathione reductase 0.0047 0.0076 0.0083
Plasmodium falciparum protoporphyrinogen oxidase 0.0233 0.059 0.2031
Echinococcus multilocularis protoporphyrinogen oxidase 0.0233 0.059 1
Brugia malayi Pax transcription factor protein 2 0.0291 0.0748 0.0941
Chlamydia trachomatis protoporphyrinogen oxidase 0.0233 0.059 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0233 0.059 0.2031
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0204 1
Brugia malayi Thioredoxin reductase 0.0047 0.0076 0.0006
Brugia malayi glutathione reductase 0.0047 0.0076 0.0006
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0204 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0076 0.0081
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.024 0.0222
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.0204 0.0184
Leishmania major trypanothione reductase 0.0047 0.0076 0.0083
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0106 0.024 0.2896
Plasmodium vivax hypothetical protein, conserved 0.0233 0.059 0.2031
Toxoplasma gondii histone lysine-specific demethylase 0.0233 0.059 0.2191
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0233 0.059 0.2031
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0233 0.059 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0233 0.059 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0233 0.059 0.064
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0233 0.059 0.2031
Giardia lamblia Telomerase catalytic subunit 0.0998 0.2694 1
Plasmodium vivax glutathione reductase, putative 0.0047 0.0076 0.0083
Trypanosoma brucei polo-like protein kinase 0.0093 0.0204 0.0567
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0233 0.059 0.2031
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.0273 0.0261
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.024 0.0222
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0076 0.0062
Plasmodium vivax hypothetical protein, conserved 0.0233 0.059 0.2031
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0054 0.0097 0.0052
Treponema pallidum DNA polymerase I (polA) 0.0054 0.0097 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.0204 0.2545
Onchocerca volvulus 0.0233 0.059 0.0394
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.0204 0.1951
Toxoplasma gondii RNA-directed DNA polymerase 0.0998 0.2694 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.059 0.7666
Mycobacterium ulcerans oxidoreductase 0.0233 0.059 0.0595
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0076 0.0083
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.0748 1
Leishmania major UDP-galactopyranose mutase 0.0233 0.059 0.2031
Loa Loa (eye worm) hypothetical protein 0.0233 0.059 0.7666

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 6.41 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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