Detailed information for compound 1845752

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.434 | Formula: C19H27N3O6
  • H donors: 3 H acceptors: 2 LogP: -0.19 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H](CC(=O)N)NC(=O)NCc1ccccc1
  • InChi: 1S/C19H27N3O6/c1-19(2)27-16-15(25-3)14(26-17(16)28-19)12(9-13(20)23)22-18(24)21-10-11-7-5-4-6-8-11/h4-8,12,14-17H,9-10H2,1-3H3,(H2,20,23)(H2,21,22,24)/t12-,14+,15-,16+,17+/m0/s1
  • InChiKey: BMBVGSNJAYJJGJ-BMQFZULRSA-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
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0079 0.0785 0.0785
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.055 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.01 0.1183 0.2926
Mycobacterium ulcerans hypothetical protein 0.0246 0.4041 1
Echinococcus granulosus mitogen activated protein kinase 3 0.055 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.009 0.0986 0.2441
Schistosoma mansoni acetolactate synthase 0.021 0.3341 0.1991
Mycobacterium tuberculosis Probable oxidoreductase 0.01 0.1183 0.2926
Trypanosoma brucei protein kinase, putative 0.055 1 1
Mycobacterium tuberculosis Probable reductase 0.009 0.0986 0.2441
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0141 0.1983 0.4798
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0079 0.0785 0.0785
Echinococcus granulosus mitogen activated protein kinase 0.055 1 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0141 0.1983 0.4798
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0079 0.0785 0.0785
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0246 0.4041 1
Trichomonas vaginalis CMGC family protein kinase 0.055 1 0.5
Giardia lamblia Kinase, CMGC MAPK 0.055 1 0.5
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0246 0.4041 1
Mycobacterium ulcerans hypothetical protein 0.0079 0.0785 0.1769
Plasmodium falciparum acyl-CoA synthetase 0.0141 0.1983 1
Schistosoma mansoni serine/threonine protein kinase 0.055 1 1
Schistosoma mansoni acetolactate synthase 0.021 0.3341 0.1991
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.01 0.1183 0.2926
Echinococcus multilocularis mitogen activated protein kinase 0.055 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.055 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.055 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.009 0.0986 0.2441
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.055 1 1
Trichomonas vaginalis CMGC family protein kinase 0.055 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.055 1 1
Trichomonas vaginalis CMGC family protein kinase 0.055 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.055 1 1
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0079 0.0785 0.0785
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0246 0.4041 1
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0246 0.4041 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.009 0.0986 0.2278
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.01 0.1183 0.2774
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0246 0.4041 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0079 0.0785 0.0785
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0246 0.4041 0.4041
Mycobacterium ulcerans acetolactate synthase 0.0141 0.1983 0.4798
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0105 0.1288 0.3187
Trichomonas vaginalis CMGC family protein kinase 0.055 1 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0141 0.1983 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.055 1 1
Loa Loa (eye worm) ILVBL protein 0.0149 0.2143 0.2143
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0141 0.1983 0.1983
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.055 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.009 0.0986 0.2441
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0246 0.4041 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.055 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.009 0.0986 0.2441
Mycobacterium tuberculosis Probable dehydrogenase 0.009 0.0986 0.2441
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0141 0.1988 0.1988
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.055 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of Mus musculus (mouse) glutamate cysteine ligase isolated from liver at 200 uM ChEMBL. No reference
Inhibition (binding) Inhibition of Mus musculus (mouse) glutathione reductase isolated from liver at 200 uM ChEMBL. No reference
Inhibition (binding) Inhibition of Setaria cervi glutamate cysteine ligase using glutamate as substrate at 200 uM incubated for 10 min prior to substrate addition measured for 5 min by spectrophotometric analysis ChEMBL. No reference
Inhibition (binding) = 27 % Inhibition of Setaria cervi glutathione reductase using GSSG as substrate at 200 uM incubated for 10 min prior to substrate addition measured for 5 min by spectrophotometric analysis ChEMBL. No reference

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

No literature references available for this target.

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