Detailed information for compound 1869550

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 564.633 | Formula: C29H36N6O6
  • H donors: 4 H acceptors: 5 LogP: 2.43 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@H](C)[C@H](CN(C(=O)Nc2c(C)noc2C)C)Oc2c(C1=O)cccc2NC(=O)Nc1ccccc1)C
  • InChi: 1S/C29H36N6O6/c1-17-14-35(18(2)16-36)27(37)22-12-9-13-23(31-28(38)30-21-10-7-6-8-11-21)26(22)40-24(17)15-34(5)29(39)32-25-19(3)33-41-20(25)4/h6-13,17-18,24,36H,14-16H2,1-5H3,(H,32,39)(H2,30,31,38)/t17-,18+,24-/m0/s1
  • InChiKey: VTLQQWCHKNNBKE-RHGYRFJNSA-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
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0098 0.0089
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0067 0.0059
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.0054 0.0054
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.0054 0.0046
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.0049 0.0028
Mycobacterium ulcerans thioesterase TesA 0.0025 0.0035 0.0014
Mycobacterium ulcerans thioesterase 0.0025 0.0035 0.0014
Onchocerca volvulus 0.0052 0.011 0.0067
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.0034 0.0034
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.0123 0.0115
Echinococcus granulosus tumor protein p63 0.0326 0.0863 0.0855
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.009 0.0069
Echinococcus granulosus thymidylate synthase 0.3655 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0099 0.0094
Entamoeba histolytica hypothetical protein 0.0037 0.0067 0.5
Mycobacterium ulcerans thymidylate synthase 0.3655 1 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.0049 0.0049
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.0049 0.0028
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.0047 0.0047
Loa Loa (eye worm) thymidylate synthase 0.3655 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3655 1 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.009 0.0069
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.0054 0.0033
Loa Loa (eye worm) fatty acid synthase 0.003 0.0048 0.0043
Mycobacterium ulcerans polyketide synthase 0.0032 0.0054 0.0033
Echinococcus multilocularis thymidylate synthase 0.3655 1 1
Brugia malayi hypothetical protein 0.1739 0.474 0.4735
Echinococcus granulosus geminin 0.0205 0.0528 0.052
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.0033 0.0012
Entamoeba histolytica hypothetical protein 0.0037 0.0067 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.0047 0.0047
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0057 0.0049
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3655 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0017 0.0013 0.0008
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.0054 0.0054
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.0054 0.0054
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.3655 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.0054 0.0033
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3655 1 1
Echinococcus multilocularis geminin 0.0205 0.0528 0.052
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.0044 0.0039
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3655 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0099 0.009
Onchocerca volvulus 0.3655 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.0528 0.052
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.0054 0.0033
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.0115 0.0072
Loa Loa (eye worm) hypothetical protein 0.0015 0.0008 0.0004
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.0035 0.0035
Onchocerca volvulus 0.0048 0.0098 0.0054
Trichomonas vaginalis conserved hypothetical protein 0.1739 0.474 0.5
Mycobacterium tuberculosis Hypothetical protein 0.1739 0.474 0.474
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0067 0.0059
Mycobacterium ulcerans polyketide synthase 0.003 0.0049 0.0028
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0008 0.0004
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.0049 0.0028
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.0025 0.0017
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.0044 0.0044
Schistosoma mansoni hypothetical protein 0.0205 0.0528 0.052
Loa Loa (eye worm) hypothetical protein 0.0048 0.0098 0.0093
Entamoeba histolytica hypothetical protein 0.0037 0.0067 0.5
Echinococcus multilocularis tumor protein p63 0.0326 0.0863 0.0855
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.0054 0.0033
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.0054 0.0033
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.009 0.009
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3655 1 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0033 0.0012
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.009 0.009
Schistosoma mansoni hypothetical protein 0.0033 0.0057 0.0049
Entamoeba histolytica hypothetical protein 0.0037 0.0067 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.0035 0.0014
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.3655 1 1
Schistosoma mansoni hypothetical protein 0.0037 0.0067 0.0059
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.3655 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0099 0.009
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.0014 0.0014
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0067 0.0059
Loa Loa (eye worm) hypothetical protein 0.0051 0.0105 0.0101
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.0049 0.0028
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.0033 0.0012
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0044 0.0035
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.0049 0.0028
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.0049 0.0049
Brugia malayi hypothetical protein 0.0037 0.0067 0.0059
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.002 0.0012
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.0049 0.0028
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.0049 0.0049
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.0049 0.0041
Loa Loa (eye worm) hypothetical protein 0.0033 0.0057 0.0052
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3655 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0099 0.0094

Activities

Activity type Activity value Assay description Source Reference
AbsAC40_uM (binding) 6.45 uM PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity. (absACnn = the concentration at which the curve crosses threshold nn uM) (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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