Detailed information for compound 1517780

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 701.807 | Formula: C42H43N3O7
  • H donors: 4 H acceptors: 5 LogP: 5.57 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](NC(=O)C[C@H]1C/C=C\C[C@@H](NC(=O)OCC2c3ccccc3c3c2cccc3)C(=O)O[C@H](CNC1=O)c1ccccc1)Cc1ccccc1
  • InChi: 1S/C42H43N3O7/c46-26-31(23-28-13-3-1-4-14-28)44-39(47)24-30-17-7-12-22-37(41(49)52-38(25-43-40(30)48)29-15-5-2-6-16-29)45-42(50)51-27-36-34-20-10-8-18-32(34)33-19-9-11-21-35(33)36/h1-16,18-21,30-31,36-38,46H,17,22-27H2,(H,43,48)(H,44,47)(H,45,50)/b12-7-/t30-,31+,37-,38-/m1/s1
  • InChiKey: UOCYSBJGKCZYFN-DZLASLNPSA-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 apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Mus musculus GLI-Kruppel family member GLI1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus zinc finger transcription factor gli2 Get druggable targets OG5_130785 All targets in OG5_130785
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis zinc finger transcription factor gli2 Get druggable targets OG5_130785 All targets in OG5_130785
Brugia malayi Zinc finger, C2H2 type family protein Get druggable targets OG5_130785 All targets in OG5_130785
Loa Loa (eye worm) zinc finger protein Get druggable targets OG5_130785 All targets in OG5_130785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi thymidylate kinase, putative 0.0166 0.0271 1
Echinococcus granulosus NADH ubiquinone oxidoreductase 42 kDa subunit 0.1216 0.2213 0.2213
Giardia lamblia Deoxynucleoside kinase 0.1605 0.2931 1
Schistosoma mansoni DNA polymerase eta 0.0023 0.0008 0.0008
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0000057577 0.0000057577
Leishmania major hypothetical protein, conserved 0.0065 0.0085 0.3136
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0008 0.0288
Echinococcus multilocularis NADH ubiquinone oxidoreductase 42 kDa subunit 0.1216 0.2213 0.2213
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0231 0.1045
Entamoeba histolytica hypothetical protein 0.1216 0.2213 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0076 0.0344
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0021 0.0774
Giardia lamblia CDC8 0.0166 0.0271 0.0902
Schistosoma mansoni hypothetical protein 0.0205 0.0343 0.0343
Trypanosoma cruzi thymidylate kinase, putative 0.0166 0.0271 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.0008 0.0008
Trichomonas vaginalis conserved hypothetical protein 0.1216 0.2213 1
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0166 0.0271 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0076 0.0344
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0166 0.0271 0.5
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0065 0.0085 0.3136
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0008 0.0008
Trichomonas vaginalis conserved hypothetical protein 0.1216 0.2213 1
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0065 0.0085 0.3136
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1216 0.2213 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0021 0.0774
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0008 0.0288
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0008 0.0008
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Leishmania major thymidylate kinase-like protein 0.0166 0.0271 1
Loa Loa (eye worm) zinc finger protein 0.0373 0.0655 0.296
Echinococcus multilocularis zinc finger transcription factor gli2 0.0373 0.0655 0.0655
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0076 0.0344
Brugia malayi thymidylate kinase 0.0166 0.0271 0.1227
Trichomonas vaginalis conserved hypothetical protein 0.1216 0.2213 1
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0166 0.0271 0.5
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.543 1 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0008 0.0036
Schistosoma mansoni thymidylate kinase 0.0166 0.0271 0.0271
Brugia malayi Zinc finger, C2H2 type family protein 0.0373 0.0655 0.296
Schistosoma mansoni thymidine kinase 0.543 1 1
Entamoeba histolytica hypothetical protein 0.1216 0.2213 1
Loa Loa (eye worm) deoxynucleoside kinase 0.1216 0.2213 1
Leishmania major hypothetical protein, conserved 0.003 0.0021 0.0774
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0000057577 0.0000057577
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0021 0.0774
Echinococcus granulosus geminin 0.0205 0.0343 0.0343
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0008 0.0288
Entamoeba histolytica hypothetical protein 0.1216 0.2213 1
Entamoeba histolytica hypothetical protein 0.1216 0.2213 1
Plasmodium falciparum thymidylate kinase 0.0166 0.0271 1
Entamoeba histolytica Thymidylate kinase, putative 0.0166 0.0271 0.1196
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0041 0.0185
Loa Loa (eye worm) hypothetical protein 0.003 0.0021 0.0095
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0021 0.0774
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0000057577 0.0000057577
Entamoeba histolytica hypothetical protein 0.1216 0.2213 1
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.1216 0.2213 0.2213
Giardia lamblia Deoxyguanosine kinase/deoxyadenosine kinase subunit, putative 0.1216 0.2213 0.7541
Echinococcus granulosus thymidine kinase 0.543 1 1
Chlamydia trachomatis thymidylate kinase 0.0166 0.0271 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Echinococcus multilocularis geminin 0.0205 0.0343 0.0343
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0008 0.0288
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0008 0.0288
Trichomonas vaginalis thymidylate kinase, putative 0.0166 0.0271 0.1196
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0021 0.0774
Entamoeba histolytica hypothetical protein 0.1216 0.2213 1
Echinococcus multilocularis thymidine kinase 0.543 1 1
Schistosoma mansoni thymidylate kinase 0.0166 0.0271 0.0271
Loa Loa (eye worm) hypothetical protein 0.0182 0.0302 0.1365
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Echinococcus multilocularis thymidine kinase 0.543 1 1
Echinococcus multilocularis transfer RNA-Ile 0.543 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0008 0.0036
Plasmodium vivax thymidylate kinase, putative 0.0166 0.0271 1
Brugia malayi hypothetical protein 0.003 0.0021 0.0095
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0008 0.0288
Echinococcus multilocularis dna polymerase eta 0.0023 0.0008 0.0008
Loa Loa (eye worm) thymidylate kinase 0.0166 0.0271 0.1227
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0000057577 0.0000057577
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0008 0.0008
Toxoplasma gondii thymidylate kinase 0.0166 0.0271 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0000057577 0.0000057577
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0008 0.0008
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0000057577 0.0000057577
Mycobacterium ulcerans thymidylate kinase 0.0166 0.0271 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Trypanosoma brucei thymidylate kinase, putative 0.0166 0.0271 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0008 0.0036
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Echinococcus granulosus thymidylate kinase 0.0166 0.0271 0.0271
Schistosoma mansoni hypothetical protein 0.0205 0.0343 0.0343
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1216 0.2213 1
Schistosoma mansoni hypothetical protein 0.0041 0.0041 0.0041
Trichomonas vaginalis conserved hypothetical protein 0.1216 0.2213 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0041 0.0185
Echinococcus multilocularis thymidylate kinase 0.0166 0.0271 0.0271
Loa Loa (eye worm) hypothetical protein 0.006 0.0076 0.0344
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0008 0.0288
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1216 0.2213 1
Entamoeba histolytica hypothetical protein 0.1216 0.2213 1
Brugia malayi hypothetical protein 0.0182 0.0302 0.1365
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.0166 0.0271 0.0271
Trichomonas vaginalis thymidylate kinase, putative 0.0166 0.0271 0.1196
Onchocerca volvulus 0.0182 0.0302 1
Leishmania major DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Brugia malayi Deoxynucleoside kinase family protein 0.1216 0.2213 1
Echinococcus granulosus dna polymerase eta 0.0023 0.0008 0.0008
Entamoeba histolytica hypothetical protein 0.1216 0.2213 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1216 0.2213 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0008 0.0036
Trypanosoma brucei thymidylate kinase, putative 0.0166 0.0271 1
Echinococcus granulosus zinc finger transcription factor gli2 0.0373 0.0655 0.0655
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Trichomonas vaginalis conserved hypothetical protein 0.1216 0.2213 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0231 0.1045
Entamoeba histolytica hypothetical protein 0.1216 0.2213 1
Giardia lamblia Hypothetical protein 0.1216 0.2213 0.7541
Brugia malayi hypothetical protein 0.002 0.0001 0.0005
Treponema pallidum thymidylate kinase (tmk) 0.0166 0.0271 0.5
Giardia lamblia Hypothetical protein 0.1216 0.2213 0.7541
Trypanosoma brucei unspecified product 0.0023 0.0008 0.0288
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0021 0.0774
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0021 0.0774
Leishmania major DNA polymerase eta, putative 0.0023 0.0008 0.0288
Brugia malayi MH2 domain containing protein 0.0144 0.0231 0.1045
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0008 0.0288
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0008 0.0288
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0000057577 0.0000057577

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 7.67 uM PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 20.8 uM PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3225 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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