Detailed information for compound 177573

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.579 | Formula: C24H36N6O6
  • H donors: 5 H acceptors: 5 LogP: 0.4 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=CC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](c1ccc(cc1)O)NC(=O)OC(C)(C)C)CCCN=C(N)N
  • InChi: 1S/C24H36N6O6/c1-24(2,3)36-23(35)29-19(15-8-10-17(32)11-9-15)21(34)30-13-5-7-18(30)20(33)28-16(14-31)6-4-12-27-22(25)26/h8-11,14,16,18-19,32H,4-7,12-13H2,1-3H3,(H,28,33)(H,29,35)(H4,25,26,27)/t16?,18-,19+/m0/s1
  • InChiKey: QVDOSWZUBZJJCH-NGFYBIIMSA-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
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0157 0.0035 0.5
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0157 0.0035 0.5
Echinococcus multilocularis high affinity choline transporter 1 0.3784 0.2498 0.2472
Echinococcus granulosus sodium:glucose cotransporter 2 1.483 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.1297 0.0808 0.3205
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.1297 0.0808 0.0776
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0157 0.0035 0.0093
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0157 0.0035 0.0023
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.1297 0.0808 0.0776
Echinococcus granulosus high affinity choline transporter 1 0.3784 0.2498 0.2472
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.3784 0.2498 0.2472
Schistosoma mansoni isocitrate dehydrogenase 0.0157 0.0035 0.0023
Onchocerca volvulus 0.3784 0.2498 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.0035 0.0093
Echinococcus multilocularis solute carrier family 5 1.483 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1297 0.0808 0.0776
Schistosoma mansoni sodium/solute symporter 0.3784 0.2498 0.2489
Entamoeba histolytica tartrate dehydrogenase, putative 0.0157 0.0035 0.5
Brugia malayi Isocitrate dehydrogenase 0.1297 0.0808 0.3205
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.1297 0.0808 1
Schistosoma mansoni unc-13 (munc13) 0.0157 0.0035 0.0023
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.1297 0.0808 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.1297 0.0808 0.5
Onchocerca volvulus 0.0123 0.0012 0.0046
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1297 0.0808 0.0776
Brugia malayi GH02984p 0.3784 0.2498 1
Loa Loa (eye worm) hypothetical protein 0.3784 0.2498 1
Echinococcus multilocularis isocitrate dehydrogenase 0.1297 0.0808 0.0776
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.3784 0.2498 0.2472
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0157 0.0035 0.5
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0157 0.0035 0.0093
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0157 0.0035 0.0093
Trypanosoma brucei isocitrate dehydrogenase, putative 0.1297 0.0808 0.5
Loa Loa (eye worm) hypothetical protein 0.3784 0.2498 1
Schistosoma mansoni high-affinity choline transporter 0.3784 0.2498 0.2489
Echinococcus multilocularis sodium:myo inositol cotransporter 1.483 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1297 0.0808 0.0776
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1297 0.0808 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1297 0.0808 1
Echinococcus multilocularis sodium:glucose cotransporter 2 1.483 1 1
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0157 0.0035 0.5
Brugia malayi Probable isocitrate dehydrogenase 0.0157 0.0035 0.0093
Echinococcus granulosus solute carrier family 5 1.483 1 1
Brugia malayi isocitrate dehydrogenase 0.1297 0.0808 0.3205
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.3784 0.2498 1
Brugia malayi Sodium:solute symporter family protein 0.3784 0.2498 1
Schistosoma mansoni inositol transporter 1.483 1 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.1297 0.0808 0.5
Schistosoma mansoni inositol transporter 1.483 1 1
Brugia malayi Probable isocitrate dehydrogenase 0.0157 0.0035 0.0093
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1297 0.0808 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.1297 0.0808 0.0798
Echinococcus granulosus sodium:myo inositol cotransporter 1.483 1 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0157 0.0035 0.0093

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.017 uM Inhibitory activity against trypsin ChEMBL. 8426361
IC50 (binding) = 0.089 uM Inhibitory activity against thrombin ChEMBL. 8426361
IC50 (binding) = 0.094 uM Inhibitory activity against plasmin ChEMBL. 8426361
IC50 (binding) = 0.2 uM Inhibitory activity against factor Xa ChEMBL. 8426361
IC50 (binding) = 16 uM Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator) ChEMBL. 8426361
Selectivity ratio (binding) = 1 Selectivity was expressed as the ratio is IC 50 of plasmin / thrombin ChEMBL. 8426361
Selectivity ratio (binding) = 180 Selectivity was expressed as the ratio is IC 50 of t-PA / thrombin ChEMBL. 8426361

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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