Detailed information for compound 1077272

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.468 | Formula: C28H19N3O4
  • H donors: 2 H acceptors: 3 LogP: 3.82 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(=N)[nH]c(cc1c1ccc(cc1)OC)c1c(O)ccc2c1oc(=O)cc2c1ccccc1
  • InChi: 1S/C28H19N3O4/c1-34-18-9-7-17(8-10-18)20-13-23(31-28(30)22(20)15-29)26-24(32)12-11-19-21(14-25(33)35-27(19)26)16-5-3-2-4-6-16/h2-14,32H,1H3,(H2,30,31)
  • InChiKey: FOAYPEKCSDRYPX-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
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0045 0.1429 0.5155
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.2032 0.5437
Loa Loa (eye worm) hypothetical protein 0.0041 0.1252 0.133
Loa Loa (eye worm) hypothetical protein 0.0028 0.0634 0.0612
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0944 0.2407
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1366 0.4929
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0634 0.1543
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0634 0.2288
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.008 0.029
Brugia malayi Bromodomain containing protein 0.0037 0.1053 0.0742
Plasmodium vivax SET domain protein, putative 0.0028 0.0648 1
Brugia malayi Bromodomain containing protein 0.0073 0.2732 0.2774
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1366 0.3582
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0028 0.0648 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1429 0.1537
Loa Loa (eye worm) hypothetical protein 0.0039 0.1164 0.1229
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0045 0.1429 0.3757
Echinococcus granulosus histone lysine methyltransferase setb 0.0045 0.1429 0.3757
Schistosoma mansoni bromodomain containing protein 0.0061 0.2196 0.7923
Brugia malayi PHD-finger family protein 0.0028 0.0634 0.0235
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.3669 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0332 0.07
Brugia malayi Pre-SET motif family protein 0.0199 0.8701 1
Brugia malayi Pre-SET motif family protein 0.0028 0.0648 0.0252
Loa Loa (eye worm) hypothetical protein 0.0068 0.2536 0.2825
Echinococcus granulosus peregrin 0.003 0.0742 0.1845
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.1002 0.2568
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.1366 0.1464
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.3669 1
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.1157 0.2999
Giardia lamblia PHD finger protein 15 0.0028 0.0634 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.008 0.029
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0332 0.1196
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.1002 0.3616
Plasmodium falciparum phd finger protein, putative 0.0028 0.0634 0.5
Brugia malayi jmjC domain containing protein 0.0036 0.1002 0.0681
Brugia malayi jmjC domain containing protein 0.0092 0.3669 0.3909
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0028 0.0648 0.234
Echinococcus multilocularis peregrin 0.003 0.0742 0.1845
Echinococcus granulosus jumonji domain containing protein 0.0039 0.1157 0.2999
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0634 0.0612
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.1002 0.104
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.2055 0.2265
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1366 0.4929
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0045 0.1429 0.5155
Loa Loa (eye worm) hypothetical protein 0.0037 0.1056 0.1103
Echinococcus granulosus zinc finger protein 0.0019 0.0196 0.0322
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0915 0.2325
Schistosoma mansoni hypothetical protein 0.0028 0.0634 0.2288
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0332 0.07
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0027 0.0599 0.1445
Loa Loa (eye worm) hypothetical protein 0.0048 0.1587 0.1721
Schistosoma mansoni hypothetical protein 0.002 0.0244 0.0881
Schistosoma mansoni jumonji domain containing protein 0.0073 0.2771 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1366 0.3582
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1366 0.4929
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1366 0.3582
Brugia malayi Bromodomain containing protein 0.003 0.0742 0.0366
Echinococcus multilocularis zinc finger protein 0.0019 0.0196 0.0322
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0028 0.0648 0.234
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0944 0.2407
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.1002 0.3616
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0199 0.8701 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0634 0.1543
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1366 0.3582
Onchocerca volvulus 0.0028 0.0648 0.0015
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.2032 0.5437
Schistosoma mansoni zinc finger protein 0.0019 0.0196 0.0706
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.1366 0.1121
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0028 0.0648 0.1583
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0244 0.0158

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.7 % Analgesic activity in mouse assessed as protection against acetic acid-induced writhing at one-tenth of LD50 administered subcutaneously 30 mins before acetic acid challenge measured after 2 hrs relative to control ChEMBL. 19527932
Activity (functional) = 1.17 % Analgesic activity in mouse assessed as protection against acetic acid-induced writhing at one-tenth of LD50 administered subcutaneously 30 mins before acetic acid challenge measured after 3 hrs relative to control ChEMBL. 19527932
Activity (functional) = 1.88 % Analgesic activity in mouse assessed as protection against acetic acid-induced writhing at one-tenth of LD50 administered subcutaneously 30 mins before acetic acid challenge measured after 4 hrs relative to control ChEMBL. 19527932
Activity (functional) = 4.7 % Analgesic activity in mouse assessed as protection against acetic acid-induced writhing at one-tenth of LD50 administered subcutaneously 30 mins before acetic acid challenge measured after 1 hr relative to control ChEMBL. 19527932
LD50 (ADMET) = 330 mg Kg-1 Toxicity in sc dosed albino mouse up to 24 hrs ChEMBL. 19527932

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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