Detailed information for compound 995108

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.414 | Formula: C20H23N3O4
  • H donors: 1 H acceptors: 2 LogP: 2.2 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)CCn1ncc(c1)NC(=O)CCc1cocc1
  • InChi: 1S/C20H23N3O4/c1-25-18-5-3-15(11-19(18)26-2)7-9-23-13-17(12-21-23)22-20(24)6-4-16-8-10-27-14-16/h3,5,8,10-14H,4,6-7,9H2,1-2H3,(H,22,24)
  • InChiKey: OBBXQXMMPGVKCZ-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
Echinococcus granulosus GPCR family 2 0.0033 0.0334 0.0292
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0631 0.0591
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0334 0.0292
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0631 0.1714
Loa Loa (eye worm) hypothetical protein 0.0072 0.1193 0.6237
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0968 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0968 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.0945 0.0906
Brugia malayi Calcitonin receptor-like protein seb-1 0.0105 0.1913 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0768 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0128 0.2433 0.2401
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.011 0.0067
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0768 0.5
Schistosoma mansoni hypothetical protein 0.0176 0.3476 1
Brugia malayi MAP kinase sur-1 0.0053 0.0768 0.3456
Schistosoma mansoni hypothetical protein 0.0072 0.1182 0.3317
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0968 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0471 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0334 0.0292
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0631 0.1714
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0968 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0519 0.2712
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.1182 0.5823
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0968 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0471 1 1
Echinococcus granulosus geminin 0.0176 0.3476 0.3448
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0631 0.2677
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0067 0.0349
Echinococcus multilocularis neuropeptide s receptor 0.0471 1 1
Schistosoma mansoni hypothetical protein 0.0021 0.0067 0.0069
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0631 0.33
Giardia lamblia Kinase, CMGC MAPK 0.0053 0.0768 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0768 0.5
Schistosoma mansoni thyroid hormone receptor 0.0139 0.2661 0.7624
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0105 0.1913 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1182 0.6179
Echinococcus granulosus mitogen activated protein kinase 3 0.0053 0.0768 0.0728
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0053 0.0768 0.4013
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0631 0.0591
Brugia malayi Bromodomain containing protein 0.0039 0.0464 0.172
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0334 0.0976
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0968 0.5
Schistosoma mansoni hypothetical protein 0.0176 0.3476 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.011 0.0067
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0768 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0053 0.0768 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0562 0.2937
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0053 0.0768 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0768 0.2111
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.011 0.0194
Trypanosoma brucei protein kinase, putative 0.0053 0.0768 0.5
Schistosoma mansoni hypothetical protein 0.0128 0.2433 0.6962
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0968 0.0929
Schistosoma mansoni hypothetical protein 0.0033 0.0334 0.0847
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0631 0.0591
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.0945 0.0906
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.0768 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.1913 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0968 0.2694
Schistosoma mansoni thyroid hormone receptor 0.0139 0.2661 0.7624
Schistosoma mansoni hypothetical protein 0.0033 0.0334 0.0847
Schistosoma mansoni hypothetical protein 0.0033 0.0334 0.0847
Echinococcus multilocularis geminin 0.0176 0.3476 0.3448
Brugia malayi Bromodomain containing protein 0.0076 0.1289 0.6436
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0334 0.0292
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0631 0.1714
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.1745
Schistosoma mansoni bromodomain containing protein 0.0065 0.1026 0.2862
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0968 0.2694
Schistosoma mansoni hypothetical protein 0.0033 0.0334 0.0847
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0334 0.0976
Echinococcus multilocularis mitogen activated protein kinase 3 0.0053 0.0768 0.0728
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0334 0.1745
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0631 0.0591
Loa Loa (eye worm) hypothetical protein 0.0039 0.0466 0.2434
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0053 0.0768 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0411 0.0369
Echinococcus multilocularis GPCR, family 2 0.0033 0.0334 0.0292
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0128 0.2433 0.2401
Echinococcus multilocularis mitogen activated protein kinase 0.0053 0.0768 0.0728
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0968 0.0929
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0105 0.1913 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.0768 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0411 0.0369
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0334 0.0292
Echinococcus granulosus mitogen activated protein kinase 0.0053 0.0768 0.0728
Echinococcus multilocularis thyroid hormone receptor alpha 0.0139 0.2661 0.2629

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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