Detailed information for compound 331996

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 613.708 | Formula: C36H35N7O3
  • H donors: 2 H acceptors: 4 LogP: 4.95 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Nc1cc2cccc3c2c(c1)c(=O)n(c3=O)CCCN1CCN(CC1)CCCNc1ccc2c3c1c(=O)c1ccccc1n3cn2
  • InChi: 1S/C36H35N7O3/c37-24-20-23-6-3-8-26-31(23)27(21-24)36(46)42(35(26)45)15-5-14-41-18-16-40(17-19-41)13-4-12-38-28-10-11-29-33-32(28)34(44)25-7-1-2-9-30(25)43(33)22-39-29/h1-3,6-11,20-22,38H,4-5,12-19,37H2
  • InChiKey: KVIKWNHVXMHHHO-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
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0201 0.0034 0.0116
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2732 1 1
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0201 0.0034 0.5
Echinococcus granulosus cdgsh iron sulfur domain containing protein 0.0235 0.0166 1
Onchocerca volvulus 0.0192 0 0.5
Toxoplasma gondii chorismate synthase, putative 0.094 0.2945 1
Schistosoma mansoni hypothetical protein 0.0249 0.0222 1
Mycobacterium ulcerans chorismate synthase 0.094 0.2945 0.2945
Loa Loa (eye worm) hypothetical protein 0.0192 0 0.5
Echinococcus multilocularis cdgsh iron sulfur domain containing protein 0.0235 0.0166 1
Plasmodium vivax chorismate synthase 0.094 0.2945 1
Loa Loa (eye worm) hypothetical protein 0.0192 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0192 0 0.5
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0329 0.0539 0.183
Loa Loa (eye worm) hypothetical protein 0.0192 0 0.5
Leishmania major UDP-galactopyranose mutase 0.0192 0 0.5
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0329 0.0539 0.183
Loa Loa (eye worm) hypothetical protein 0.0192 0 0.5
Brugia malayi hypothetical protein 0.0192 0 0.5
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0329 0.0539 0.5045
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.254 0.9242 1
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0329 0.0539 0.0539
Brugia malayi SWIRM domain containing protein 0.0192 0 0.5
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0201 0.0034 0.0034
Brugia malayi amine oxidase, flavin-containing family protein 0.0192 0 0.5
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.0464 0.1068 1
Loa Loa (eye worm) hypothetical protein 0.0192 0 0.5
Schistosoma mansoni CDGSH-type Zn finger-containing protein-like protein 0.0249 0.0222 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0192 0 0.5
Plasmodium falciparum chorismate synthase 0.094 0.2945 1
Loa Loa (eye worm) hypothetical protein 0.0192 0 0.5
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.0464 0.1068 0.1156
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0201 0.0034 0.5
Chlamydia trachomatis chorismate synthase 0.094 0.2945 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 2.2 nM Concentration of the compound required to inhibit the growth of human colon cancer HCT-116 cell line by 50% to initial after 120 hours; determined using MTT assay ChEMBL. 15974599
GI50 (functional) = 2.2 nM Concentration of the compound required to inhibit the growth of human colon cancer HCT-116 cell line by 50% to initial after 120 hours; determined using MTT assay ChEMBL. 15974599
GI50 (functional) = 2.5 nM Concentration required for inhibition of human small cell lung cancer A549 cell growth by 50%, after 120 hours; determined by MTT assay ChEMBL. 15974599
GI50 (functional) = 2.5 nM Concentration required for inhibition of human small cell lung cancer A549 cell growth by 50%, after 120 hours; determined by MTT assay ChEMBL. 15974599
GI50 (functional) = 5 nM Concentration of the compound required to inhibit the growth of human leukemia cancer HL-60 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
GI50 (functional) = 5 nM Concentration of the compound required to inhibit the growth of human leukemia cancer HL-60 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
GI50 (functional) = 15 nM Concentration of the compound required to inhibit the growth of human malenoma cancer SK-MEL-2 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
GI50 (functional) = 15 nM Concentration of the compound required to inhibit the growth of human malenoma cancer SK-MEL-2 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
GI50 (functional) = 32 nM Concentration of the compound required to inhibit the growth of human breast cancer MCF-7 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
GI50 (functional) = 32 nM Concentration of the compound required to inhibit the growth of human breast cancer MCF-7 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
LC50 (functional) = 80 nM Concentration of the compound required to cause lethality in human colon cancer HCT-116 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
LC50 (functional) = 80 nM Concentration of the compound required to cause lethality in human colon cancer HCT-116 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
LC50 (functional) = 100 nM Concentration of the compound required to cause lethality in human small cell lung cancer A549 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
LC50 (functional) = 100 nM Concentration of the compound required to cause lethality in human small cell lung cancer A549 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
LC50 (functional) = 450 nM Concentration of the compound required to cause lethality in human leukemia cancer HL-60 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
LC50 (functional) = 450 nM Concentration of the compound required to cause lethality in human leukemia cancer HL-60 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
LC50 (functional) = 750 nM Concentration of the compound required to cause lethality in human malenoma cancer SK-MEL-2 cell line by 50% after 120 hrs; determined by MTT assay ChEMBL. 15974599
LC50 (functional) = 750 nM Concentration of the compound required to cause lethality in human malenoma cancer SK-MEL-2 cell line by 50% after 120 hrs; determined by MTT assay ChEMBL. 15974599
LC50 (functional) > 1000 nM Concentration of the compound required to cause lethality in human breast cancer MCF-7 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599
LC50 (functional) > 1000 nM Concentration of the compound required to cause lethality in human breast cancer MCF-7 cell line by 50% after 120 hours; determined by MTT assay ChEMBL. 15974599

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

1 literature reference was collected for this gene.

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