Detailed information for compound 13577

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.52 | Formula: C27H26N4O3
  • H donors: 2 H acceptors: 4 LogP: 3.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c(O)c2cccnc2n(c1=O)c1ccccc1)NC1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C27H26N4O3/c32-24-22-12-7-15-28-25(22)31(21-10-5-2-6-11-21)27(34)23(24)26(33)29-20-13-16-30(17-14-20)18-19-8-3-1-4-9-19/h1-12,15,20,32H,13-14,16-18H2,(H,29,33)
  • InChiKey: ZTKXXUUSKVXJQC-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 multilocularis cathepsin b 0.0148 0.2724 0.2724
Loa Loa (eye worm) hypothetical protein 0.043 0.957 1
Brugia malayi calpain family protein 1 0.0117 0.1983 0.2073
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0148 0.2724 1
Echinococcus multilocularis calpain 7 (C02 family) 0.0044 0.0209 0.0209
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0123 0.2112 0.2112
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0044 0.0209 0.0767
Brugia malayi calpain 7 0.0044 0.0209 0.0218
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0117 0.1983 0.7281
Echinococcus multilocularis neuropeptide s receptor 0.0448 1 1
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0172 0.3313 0.3462
Onchocerca volvulus 0.043 0.957 1
Trichomonas vaginalis conserved hypothetical protein 0.0168 0.3199 1
Echinococcus multilocularis hypothetical protein 0.0044 0.0209 0.0209
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0049 0.0319 1
Giardia lamblia Cathepsin B precursor 0.0049 0.0319 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0044 0.0209 0.0767
Giardia lamblia Cathepsin B precursor 0.0049 0.0319 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.0909 0.0949
Plasmodium falciparum cysteine repeat modular protein 1 0.0036 0 0.5
Echinococcus multilocularis Protein lozenge 0.0054 0.0443 0.0443
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0049 0.0319 0.1171
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0148 0.2724 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.2724 0.2847
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0044 0.0209 0.0767
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0044 0.0209 0.0767
Echinococcus granulosus cathepsin b 0.0148 0.2724 0.2724
Echinococcus granulosus calpain 5 0.0044 0.0209 0.0209
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0044 0.0209 0.0767
Schistosoma mansoni calpain-7 (C02 family) 0.0044 0.0209 0.0767
Trypanosoma brucei cysteine peptidase C (CPC) 0.0049 0.0319 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.3313 0.3462
Echinococcus granulosus cathepsin b 0.0148 0.2724 0.2724
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0044 0.0209 0.0767
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0044 0.0209 0.0767
Schistosoma mansoni calpain-7 (C02 family) 0.0044 0.0209 0.0767
Echinococcus granulosus calpain A 0.0044 0.0209 0.0209
Brugia malayi calpain family protein 1 0.0117 0.1983 0.2073
Loa Loa (eye worm) runx1 0.0054 0.0443 0.0463
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0148 0.2724 1
Giardia lamblia Cathepsin B precursor 0.0049 0.0319 0.5
Schistosoma mansoni calpain (C02 family) 0.0044 0.0209 0.0767
Schistosoma mansoni Mername-AA248 (C02 family) 0.0044 0.0209 0.0767
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0044 0.0209 0.0767
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0148 0.2724 1
Echinococcus granulosus calpain A 0.0123 0.2112 0.2112
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0148 0.2724 1
Echinococcus granulosus neuropeptide receptor A26 0.0448 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.4554 0.5
Schistosoma mansoni calpain C (C02 family) 0.0044 0.0209 0.0767
Loa Loa (eye worm) calpain family protein 1 0.0117 0.1983 0.2073
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0123 0.2112 0.7754
Echinococcus granulosus calpain 7 C02 family 0.0044 0.0209 0.0209
Schistosoma mansoni lozenge 0.0054 0.0443 0.1627
Echinococcus multilocularis neuropeptide receptor A26 0.0448 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0148 0.2724 0.2847
Loa Loa (eye worm) hypothetical protein 0.0117 0.1983 0.2073
Loa Loa (eye worm) hypothetical protein 0.0104 0.166 0.1735
Echinococcus granulosus calpain 0.0044 0.0209 0.0209
Loa Loa (eye worm) cathepsin B 0.0049 0.0319 0.0333
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0044 0.0209 0.0767
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0049 0.0319 0.1171
Echinococcus multilocularis calpain 0.0044 0.0209 0.0209
Plasmodium vivax calpain, putative 0.0044 0.0209 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0044 0.0209 0.6553
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0044 0.0209 0.0767
Loa Loa (eye worm) hypothetical protein 0.0086 0.1232 0.1287
Brugia malayi hypothetical protein 0.043 0.957 1
Loa Loa (eye worm) hypothetical protein 0.043 0.957 1
Loa Loa (eye worm) calpain family protein 1 0.0086 0.1232 0.1287
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0044 0.0209 0.6553
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0123 0.2112 0.2112
Toxoplasma gondii cathepsin B 0.0049 0.0319 1
Echinococcus multilocularis calpain A 0.0123 0.2112 0.2112
Echinococcus multilocularis cathepsin b 0.0148 0.2724 0.2724
Echinococcus multilocularis calpain 5 0.0044 0.0209 0.0209
Onchocerca volvulus 0.0073 0.0909 0.0949
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0044 0.0209 0.6553
Echinococcus multilocularis calpain family protein 1, d 0.0086 0.1232 0.1232
Loa Loa (eye worm) calpain 0.0044 0.0209 0.0218
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0123 0.2112 0.7754

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 1.2 % Inhibition of carrageenan-induced rat's paw edema (CPE) after peroral administration of 100 mg/kg dose. ChEMBL. 1552506
Inhibition (functional) = 1.7 % Inhibition of Zymosan-induced rat's paw edema(ZPE) after peroral administration of 100 mg/kg dose. ChEMBL. 1552506
Inhibition (functional) = 22.1 % Compound was tested for the inhibition of rat reversed passive Arthus pleurisy after peroral administration of 100 mg/kg dose at 1.69*10e6 no of cells with 2.17*10e6 cells of control ChEMBL. 1552506
Inhibition (functional) = 32.4 % Compound was tested for the inhibition of rat reversed passive Arthus pleurisy after peroral administration of 100 mg/kg dose at 0.33 mL of exudate volume with 0.46 mL of control (injected intrapleurally) ChEMBL. 1552506
Swelling (functional) = 51.3 % Antiinflammatory activity of the compound on Zymosan-induced rat's paw edema(ZPE) after peroral administration of 100 mg/kg dose with control swelling of 52.2% ChEMBL. 1552506
Swelling (functional) = 80.8 % Antiinflammatory activity of the compound on Carrageenan rat's paw edema(CPE) after peroral administration of 100 mg/kg dose with control swelling of 81.0% ChEMBL. 1552506

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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