Detailed information for compound 291040

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 689.591 | Formula: C34H34Cl2N8O4
  • H donors: 0 H acceptors: 3 LogP: 5.42 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCn1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
  • InChi: 1S/C34H34Cl2N8O4/c1-2-13-44-33(45)43(24-39-44)28-6-4-26(5-7-28)40-14-16-41(17-15-40)27-8-10-29(11-9-27)46-19-30-20-47-34(48-30,21-42-23-37-22-38-42)31-12-3-25(35)18-32(31)36/h2-12,18,22-24,30H,1,13-17,19-21H2/t30-,34?/m1/s1
  • InChiKey: NGLKZASPCDQQBB-AMLLJQFGSA-N  

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis pten, drome, putative 0.0057 0.0285 0.5
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0057 0.0285 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative 0.0078 0.0461 0.0181
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0296 0.2327 0.2102
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0061 0.032 0.0036
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0078 0.0461 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0078 0.0461 0.0181
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0296 0.2327 0.2102
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0296 0.2327 0.2102
Loa Loa (eye worm) protein-tyrosine phosphatase 1 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Loa Loa (eye worm) dual specificity protein phosphatase CDC14B 0.0057 0.0285 0.0285
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0611 0.5023 0.4877
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1192 1 1
Brugia malayi Protein-tyrosine phosphatase 0.0061 0.032 0.0036
Loa Loa (eye worm) protein tyrosine phosphatase 0.0057 0.0285 0.0285
Loa Loa (eye worm) protein-tyrosine-phosphatase 0.0057 0.0285 0.0285
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0061 0.032 0.0036
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0057 0.0285 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0082 0.0496 0.0496
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0078 0.0461 0.0181
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0082 0.0496 0.0217
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0082 0.0496 0.0217
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0296 0.2327 0.2327
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0085 0.0525 0.0247
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0296 0.2327 0.2102
Onchocerca volvulus 0.0078 0.0461 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0085 0.0525 0.0247
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0085 0.0525 0.0247
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0078 0.0461 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0057 0.0285 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0085 0.0525 0.0247
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0611 0.5023 0.4877
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0082 0.0496 0.0217
Trypanosoma brucei protein tyrosine phosphatase 1 0.0057 0.0285 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0085 0.0525 0.0247
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0296 0.2327 0.2102
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0085 0.0525 0.0247
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0078 0.0461 0.0181
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1192 1 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0296 0.2327 0.2102
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.1192 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Leishmania major tyrosine specific protein phosphatase, putative 0.0078 0.0461 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0082 0.0496 0.0217
Loa Loa (eye worm) hypothetical protein 0.0025 0.0006 0.0006
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0061 0.032 0.0036
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1192 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Giardia lamblia Protein tyrosine phosphatase 0.0057 0.0285 0.5
Schistosoma mansoni protein tyrosine phosphatase 0.0061 0.032 0.0036
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0615 0.5058 0.4913
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0057 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0057 0.0285 0.0285
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0061 0.032 0.0036

Activities

Activity type Activity value Assay description Source Reference
C/I ratio (functional) = 0 In vivo activity against microsporosis guinea pig, measured as the ratio of animals cured/animals infected (C/I) at dose 1.25 mg/kg; 0/4 ChEMBL. 6330360
C/I ratio (functional) = 1 In vivo activity against vaginal candidoses in rats, measured as the ratio of animals cured/animals infected (C/I) at dose 1.25 mg/kg; 1/2 ChEMBL. 6330360
C/I ratio (functional) = 1 In vivo activity against vaginal candidoses in rats, measured as the ratio of animals cured/animals infected (C/I) at dose 0.63 mg/kg; 1/6 ChEMBL. 6330360
C/I ratio (functional) = 2 In vivo activity against microsporosis guinea pig, measured as the ratio of animals cured/animals infected (C/I) at dose 10 mg/kg; 2/2 ChEMBL. 6330360
C/I ratio (functional) = 3 In vivo activity against vaginal candidoses in rats, measured as the ratio of animals cured/animals infected (C/I) at dose 2.5 mg/kg; 3/6 ChEMBL. 6330360
C/I ratio (functional) = 4 In vivo activity against microsporosis guinea pig, measured as the ratio of animals cured/animals infected (C/I) at dose 2.5 mg/kg; 4/6 ChEMBL. 6330360
Inhibition (functional) = 1 % In vitro antifungal activity against Trichophyton mentagrophytes ChEMBL. 6330360
Inhibition (functional) = 1 % In vitro antifungal activity against Candida tropicalis ChEMBL. 6330360
Inhibition (functional) = 10 % In vitro antifungal activity against Trichophyton rubrum ChEMBL. 6330360
Inhibition (functional) = 10 % In vitro antifungal activity against Cryptococcus neoformans ChEMBL. 6330360
Inhibition (functional) = 10 % In vitro antifungal activity against Cryptococcus neoformans ChEMBL. 6330360
Inhibition (functional) > 100 % In vitro antifungal activity against Microsporum canis ChEMBL. 6330360
Inhibition (functional) > 100 % In vitro antifungal activity against Phialophora verrucosa ChEMBL. 6330360
Inhibition (functional) > 100 % In vitro antifungal activity against Candida albicans ChEMBL. 6330360
Inhibition (functional) > 100 % In vitro antifungal activity against Mucor sp ChEMBL. 6330360
Inhibition (functional) > 100 % In vitro antifungal activity against Aspergillus fumigatus ChEMBL. 6330360
Inhibition (functional) = 100 % In vitro antifungal activity against Sporothrix schenck ii ChEMBL. 6330360
Inhibition (functional) > 100 % In vitro antifungal activity against Saprolegnia sp ChEMBL. 6330360
Inhibition (functional) > 100 % In vitro antifungal activity against Candida albicans ChEMBL. 6330360

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.