Detailed information for compound 1733726

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 661.154 | Formula: C32H37ClN10O4
  • H donors: 2 H acceptors: 7 LogP: 4.52 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc2c(c1)nccc2NCCCCNC(c1nnnn1C(C)(C)C)c1ccc(cc1)CO[C@@H]1COc2n(C1)cc(n2)[N+](=O)[O-]
  • InChi: 1S/C32H37ClN10O4/c1-32(2,3)42-30(38-39-40-42)29(36-14-5-4-13-34-26-12-15-35-27-16-23(33)10-11-25(26)27)22-8-6-21(7-9-22)19-46-24-17-41-18-28(43(44)45)37-31(41)47-20-24/h6-12,15-16,18,24,29,36H,4-5,13-14,17,19-20H2,1-3H3,(H,34,35)/t24-,29?/m0/s1
  • InChiKey: NOUMSBJPGVFDGH-CTLOQAHHSA-N  

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
Trichomonas vaginalis AGC family protein kinase 0.0351315 0.171526 0.5
Echinococcus multilocularis 0.0394297 0.193816 0.297751
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0351315 0.171526 0.5
Echinococcus granulosus aurora kinase A 0.0351315 0.171526 0.263508
Brugia malayi Furin-like cysteine rich region family protein 0.127576 0.650934 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0351315 0.171526 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.127576 0.650934 1
Echinococcus granulosus mitogen activated protein kinase 11 0.0373342 0.182949 0.281057
Echinococcus granulosus neuroglian 0.00258113 0.002723 0.00418322
Echinococcus multilocularis mitogen activated protein kinase 14 0.0373342 0.182949 0.281057
Echinococcus multilocularis epidermal growth factor receptor 0.0686317 0.345256 0.530401
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0351315 0.171526 0.5
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0351315 0.171526 0.263508
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0341335 0.166351 0.255557
Echinococcus multilocularis aurora kinase A 0.0351315 0.171526 0.263508
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0373342 0.182949 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0686317 0.345256 0.530401
Schistosoma mansoni serine/threonine protein kinase 0.0351315 0.171526 0.263508
Giardia lamblia Aurora kinase 0.0351315 0.171526 0.5
Echinococcus granulosus roundabout 2 0.00325142 0.00619906 0.00952334
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0373342 0.182949 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0351315 0.171526 0.5
Schistosoma mansoni cell adhesion molecule 0.00272635 0.00347606 0.00534012
Schistosoma mansoni tyrosine kinase 0.127576 0.650934 1
Brugia malayi serine/threonine protein kinase 6 0.0351315 0.171526 0.263508
Trichomonas vaginalis AGC family protein kinase 0.0351315 0.171526 0.5
Loa Loa (eye worm) hypothetical protein 0.00325142 0.00619906 0.00952334
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0408934 0.201407 0.309413
Brugia malayi P38 map kinase family protein 2 0.0373342 0.182949 0.281057
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0351315 0.171526 0.263508
Onchocerca volvulus Tyrosine kinase homolog 0.0319322 0.154935 1
Echinococcus granulosus mitogen activated protein kinase 14 0.0373342 0.182949 0.281057
Echinococcus multilocularis insulin receptor 0.0408934 0.201407 0.309413
Loa Loa (eye worm) AUR protein kinase 0.0351315 0.171526 0.263508
Echinococcus granulosus insulin receptor 0.0408934 0.201407 0.309413
Entamoeba histolytica protein kinase domain containing protein 0.0351315 0.171526 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0408934 0.201407 0.309413
Schistosoma mansoni tyrosine kinase 0.0677228 0.340542 0.523159
Treponema pallidum licC protein (licC) 0.0402072 0.197849 0.5
Entamoeba histolytica protein kinase, putative 0.0351315 0.171526 0.5
Brugia malayi serine/threonine-protein kinase 6 0.0351315 0.171526 0.263508
Mycobacterium leprae Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.194886 1 0.5
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.194886 1 1
Schistosoma mansoni tyrosine kinase 0.0686317 0.345256 0.530401
Loa Loa (eye worm) AUR protein kinase 0.0351315 0.171526 0.263508
Schistosoma mansoni tyrosine kinase 0.0677228 0.340542 0.523159
Trichomonas vaginalis AGC family protein kinase 0.0351315 0.171526 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0373342 0.182949 0.281057
Loa Loa (eye worm) hypothetical protein 0.00272635 0.00347606 0.00534012
Schistosoma mansoni protein kinase 0.0351315 0.171526 0.263508
Schistosoma mansoni tyrosine kinase 0.0677228 0.340542 0.523159
Schistosoma mansoni tyrosine kinase 0.0686317 0.345256 0.530401
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0373342 0.182949 1
Schistosoma mansoni tyrosine kinase 0.0408934 0.201407 0.309413
Brugia malayi serine/threonine kinase 12 0.0351315 0.171526 0.263508
Trichomonas vaginalis AGC family protein kinase 0.0351315 0.171526 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0373342 0.182949 0.281057
Schistosoma mansoni tyrosine kinase 0.0408934 0.201407 0.309413
Schistosoma mansoni nephrin 0.00258113 0.002723 0.00418322
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0351315 0.171526 0.5
Echinococcus granulosus twitchin 0.00300276 0.00490953 0.00754229
Brugia malayi Protein kinase domain containing protein 0.0408934 0.201407 0.309413
Entamoeba histolytica protein kinase , putative 0.0351315 0.171526 0.5
Echinococcus multilocularis roundabout 2 0.00325142 0.00619906 0.00952334
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0373342 0.182949 0.281057
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.194886 1 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.00272635 0.00347606 0.00534012
Schistosoma mansoni tyrosine kinase 0.00210431 0.000250265 0.000384472
Echinococcus granulosus epidermal growth factor receptor 0.127576 0.650934 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0408934 0.201407 0.309413
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0402072 0.197849 1
Echinococcus multilocularis neuroglian 0.00258113 0.002723 0.00418322
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.194886 1 0.5
Entamoeba histolytica protein kinase, putative 0.0351315 0.171526 0.5
Loa Loa (eye worm) hypothetical protein 0.00325142 0.00619906 0.00952334
Brugia malayi Immunoglobulin I-set domain containing protein 0.0341335 0.166351 0.255557
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0373342 0.182949 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0373342 0.182949 0.281057
Loa Loa (eye worm) TK/EGFR protein kinase 0.127576 0.650934 1
Loa Loa (eye worm) AUR protein kinase 0.0351315 0.171526 0.263508
Echinococcus granulosus epidermal growth factor receptor 0.0686317 0.345256 0.530401

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.164 uM Antimalarial activity against Plasmodium falciparum K1 assessed as inhibition of [3H] hypoxanthine uptake by liquid scintillation counting ChEMBL. 24900574
MIC99 (functional) = 0.625 uM Antimycobacterial activity Mycobacterium tuberculosis H37Rv assessed as growth inhibition measured at day 7 by broth microdilution method ChEMBL. 24900574

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 24900574

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

No literature references available for this target.

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