Detailed information for compound 1106554

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.618 | Formula: C33H31N3O2
  • H donors: 0 H acceptors: 3 LogP: 5.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)N1C(=C(C(=O)C)C(C(=C1C)C(=O)C)c1cn(nc1c1ccccc1)c1ccccc1)C
  • InChi: 1S/C33H31N3O2/c1-21-16-18-28(19-17-21)36-22(2)30(24(4)37)32(31(23(36)3)25(5)38)29-20-35(27-14-10-7-11-15-27)34-33(29)26-12-8-6-9-13-26/h6-20,32H,1-5H3
  • InChiKey: PJYRUCGMUITGSW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.6459 1
Loa Loa (eye worm) TAR-binding protein 0.0062 0.4077 0.6026
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.2461 0.3014
Echinococcus multilocularis replication factor c subunit 1 0.0019 0.0737 0.0737
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4077 0.5924
Plasmodium vivax replication factor C subunit 1, putative 0.0019 0.0737 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.2461 0.2461
Brugia malayi Pax transcription activation domain interacting protein 0.0019 0.0737 0.1089
Giardia lamblia Kinase, PLK 0.0093 0.6459 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.6459 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.2461 0.3638
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.2807 0.3617
Onchocerca volvulus 0.0019 0.0737 0.1141
Brugia malayi CHE-14 protein 0.0042 0.2461 0.3638
Echinococcus granulosus nibrin 0.0019 0.0737 0.0737
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4077 0.5924
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.6765 0.6765
Loa Loa (eye worm) hypothetical protein 0.0019 0.0737 0.1089
Chlamydia trachomatis DNA ligase 0.0019 0.0737 0.5
Echinococcus multilocularis expressed conserved protein 0.0091 0.6308 0.6308
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.6459 0.9386
Schistosoma mansoni patched 1 0.0042 0.2461 0.3577
Loa Loa (eye worm) hypothetical protein 0.0019 0.0737 0.1089
Toxoplasma gondii ATPase, AAA family protein 0.0019 0.0737 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.6459 1
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.2807 0.3617
Echinococcus granulosus tar DNA binding protein 0.0062 0.4077 0.4077
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0019 0.0737 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.6459 0.9548
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.4077 0.6026
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.2461 0.3638
Loa Loa (eye worm) hypothetical protein 0.0019 0.0737 0.1089
Loa Loa (eye worm) hypothetical protein 0.0019 0.0737 0.1089
Schistosoma mansoni hypothetical protein 0.004 0.2345 0.3407
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4077 0.5924
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0019 0.0737 0.5
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0019 0.0737 0.1089
Loa Loa (eye worm) RNA binding protein 0.0062 0.4077 0.6026
Brugia malayi hypothetical protein 0.0019 0.0737 0.1089
Trypanosoma brucei polo-like protein kinase 0.0093 0.6459 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0737 0.1089
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.6765 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.6459 1
Brugia malayi hypothetical protein 0.0019 0.0737 0.1089
Schistosoma mansoni hypothetical protein 0.004 0.2345 0.3407
Brugia malayi topoisomerase 0.0019 0.0737 0.1089
Brugia malayi DKFZp564C0469 protein 0.0019 0.0737 0.1089
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.6459 0.6459
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.6459 0.5
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.6459 0.9548
Loa Loa (eye worm) hypothetical protein 0.0019 0.0737 0.1089
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.4077 0.6026
Echinococcus granulosus expressed conserved protein 0.0091 0.6308 0.6308
Echinococcus multilocularis nibrin 0.0019 0.0737 0.0737
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0019 0.0737 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0099 0.6881 1
Brugia malayi TAR-binding protein 0.0062 0.4077 0.6026
Plasmodium falciparum replication factor C subunit 1, putative 0.0019 0.0737 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.6765 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.2461 0.2461
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.6459 1
Echinococcus granulosus replication factor c subunit 1 0.0019 0.0737 0.0737
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.6459 0.9493
Loa Loa (eye worm) hypothetical protein 0.0051 0.3189 0.4714
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.6459 1
Brugia malayi RNA binding protein 0.0062 0.4077 0.6026
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.6459 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4077 0.5924
Schistosoma mansoni hypothetical protein 0.004 0.2345 0.3407
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.6459 0.6459
Treponema pallidum DNA ligase (lig) 0.0019 0.0737 0.5
Schistosoma mansoni topbp1 0.0019 0.0737 0.1071
Echinococcus multilocularis protein patched 0.0042 0.2461 0.2461
Schistosoma mansoni hypothetical protein 0.004 0.2345 0.3407
Schistosoma mansoni kinase 0.0047 0.2902 0.4217
Echinococcus multilocularis tar DNA binding protein 0.0062 0.4077 0.4077
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.6459 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.6459 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.6459 1
Echinococcus multilocularis protein dispatched 1 0.0048 0.2918 0.2918
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4077 0.5924
Schistosoma mansoni topbp1 0.0019 0.0737 0.1071
Schistosoma mansoni chromosome transmission fidelity factor 0.0019 0.0737 0.1071
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0019 0.0737 0.5
Echinococcus granulosus Protein patched homolog 1 0.0042 0.2461 0.2461
Schistosoma mansoni DNA ligase IV 0.0019 0.0737 0.1071
Loa Loa (eye worm) hypothetical protein 0.0097 0.6765 1
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.6765 0.6765
Echinococcus multilocularis Niemann Pick C1 protein 0.0139 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 34 % Antitubercular activity against Mycobacterium tuberculosis H37Rv at 6.25 ug/mL after 4 days by MABA assay ChEMBL. 21824772
MIC (functional) Antitubercular activity against Mycobacterium tuberculosis H37Rv after 4 days by MABA assay ChEMBL. 21824772

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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