Detailed information for compound 999120

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 485.534 | Formula: C27H27N5O4
  • H donors: 1 H acceptors: 2 LogP: 4.27 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)c2c(c1)n(C)c1c(c2=O)cc(c(c1)N1CCN(CC1)c1nc2c(o1)cccc2)N
  • InChi: 1S/C27H27N5O4/c1-30-20-15-21(31-8-10-32(11-9-31)27-29-19-6-4-5-7-23(19)36-27)18(28)14-17(20)26(33)25-22(30)12-16(34-2)13-24(25)35-3/h4-7,12-15H,8-11,28H2,1-3H3
  • InChiKey: RAUPJGSYZCVRMN-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
Brugia malayi RNA recognition motif domain containing protein 0.0129 0.3843 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.3464 0.9004
Loa Loa (eye worm) MBCTL1 0.0057 0.1291 0.3292
Loa Loa (eye worm) hypothetical protein 0.0044 0.0844 0.2116
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.005 0.1047 0.1047
Echinococcus multilocularis SAM and MBT domain containing protein 0.005 0.1047 0.168
Brugia malayi TAR-binding protein 0.0129 0.3843 1
Brugia malayi Bromodomain containing protein 0.0077 0.2027 0.5021
Loa Loa (eye worm) hypothetical protein 0.0042 0.0774 0.1932
Echinococcus granulosus polycomb protein SCMH1 0.005 0.1047 0.168
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0598 0.096
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.2475 0.6404
Echinococcus multilocularis polycomb protein SCMH1 0.005 0.1047 0.168
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0108 0.0174
Echinococcus multilocularis GPCR, family 2 0.0031 0.0384 0.0617
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0615 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.2761 0.7036
Loa Loa (eye worm) hypothetical protein 0.0087 0.2366 0.6119
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0615 0.0615
Schistosoma mansoni hypothetical protein 0.0031 0.0384 0.0384
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3843 0.3843
Loa Loa (eye worm) mbt repeat family protein 0.005 0.1047 0.265
Schistosoma mansoni eyes absent homolog 0.0087 0.2366 0.2366
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0615 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1504 0.1504
Loa Loa (eye worm) hypothetical protein 0.005 0.1047 0.265
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.005 0.1047 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0057 0.1291 0.2072
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0108 0.0174
Loa Loa (eye worm) RNA binding protein 0.0129 0.3843 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1504 1
Schistosoma mansoni sex comb on midleg homolog 0.005 0.1047 0.1047
Echinococcus granulosus SAM and MBT domain containing protein 0.005 0.1047 0.168
Brugia malayi MH2 domain containing protein 0.0118 0.3464 0.8961
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.1504 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0384 0.0617
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0615 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.1661 0.4265
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1504 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3843 0.3843
Schistosoma mansoni hypothetical protein 0.0031 0.0384 0.0384
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0615 0.115
Brugia malayi mbt repeat family protein 0.005 0.1047 0.2335
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0615 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0038 0.0615 0.1514
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2475 0.3972
Loa Loa (eye worm) beta-lactamase 0.0038 0.0615 0.1514
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0615 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1504 1
Brugia malayi RNA binding protein 0.0129 0.3843 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2475 0.3972
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0615 0.0615
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0384 0.0617
Schistosoma mansoni hypothetical protein 0.0031 0.0384 0.0384
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1504 0.1504
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0062 0.1467 0.2355
Brugia malayi mbt repeat family protein 0.005 0.1047 0.2335
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.1504 0.2415
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0384 0.0617
Echinococcus granulosus histone acetyltransferase MYST2 0.0057 0.1291 0.2072
Brugia malayi hypothetical protein 0.0087 0.2366 0.5952
Brugia malayi Bromodomain containing protein 0.004 0.0685 0.1342
Echinococcus granulosus tar DNA binding protein 0.0129 0.3843 0.6168
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0615 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2475 0.3972
Echinococcus granulosus GPCR family 2 0.0031 0.0384 0.0617
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0615 0.5
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3843 0.3843
Mycobacterium tuberculosis Possible penicillin-binding protein 0.024 0.7785 1
Schistosoma mansoni hypothetical protein 0.0021 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0038 0.0615 0.1514
Loa Loa (eye worm) hypothetical protein 0.0057 0.1291 0.3292
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0384 0.0519
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0196 0.6231 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0615 0.0987
Brugia malayi beta-lactamase family protein 0.0038 0.0615 0.115
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3843 0.3843
Loa Loa (eye worm) TAR-binding protein 0.0129 0.3843 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.1504 0.2415
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0615 0.1514
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0384 0.0909
Loa Loa (eye worm) hypothetical protein 0.0073 0.187 0.4815
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0615 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0057 0.1291 0.1291
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0384 0.0617
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0057 0.1291 0.3004
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.1504 1
Schistosoma mansoni hypothetical protein 0.0067 0.1661 0.1661
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0384 0.0519
Loa Loa (eye worm) hypothetical protein 0.0098 0.2761 0.7157
Loa Loa (eye worm) hypothetical protein 0.0038 0.0615 0.1514
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0598 0.096
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.3464 0.9004
Echinococcus multilocularis histone acetyltransferase MYST2 0.0057 0.1291 0.2072
Loa Loa (eye worm) hypothetical protein 0.0038 0.0615 0.1514
Brugia malayi beta-lactamase family protein 0.0038 0.0615 0.115
Loa Loa (eye worm) hypothetical protein 0.004 0.0687 0.1705
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0062 0.1467 0.2355
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3843 0.3843
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0615 0.5
Schistosoma mansoni bromodomain containing protein 0.0065 0.1598 0.1598
Schistosoma mansoni hypothetical protein 0.0031 0.0384 0.0384
Echinococcus multilocularis tar DNA binding protein 0.0129 0.3843 0.6168
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2475 0.2475
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2475 0.3972
Loa Loa (eye worm) hypothetical protein 0.0087 0.2366 0.6119
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.2475 0.625
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2475 0.2475
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0615 0.0987
Brugia malayi beta-lactamase 0.0038 0.0615 0.115
Loa Loa (eye worm) hypothetical protein 0.0031 0.0384 0.0909
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0057 0.1291 0.2072
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0196 0.6231 1
Onchocerca volvulus 0.005 0.1047 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0129 0.3843 1
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.1661 0.4019
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0615 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.1504 0.1241
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.2761 0.7157
Mycobacterium leprae Probable lipase LipE 0.0038 0.0615 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0615 0.1514
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2475 0.2475
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.2761 0.7036
Loa Loa (eye worm) hypothetical protein 0.0038 0.0615 0.1514
Trichomonas vaginalis esterase, putative 0.0038 0.0615 0.5
Schistosoma mansoni sex comb on midleg homolog 0.005 0.1047 0.1047

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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