Detailed information for compound 444829

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 271.249 | Formula: C12H18NO4P
  • H donors: 3 H acceptors: 4 LogP: -2.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@@H](P(=O)(CCC(=O)O)O)CCc1ccccc1
  • InChi: 1S/C12H18NO4P/c13-11(18(16,17)9-8-12(14)15)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2,(H,14,15)(H,16,17)/t11-/m0/s1
  • InChiKey: HDEYLGKYPOWZPG-NSHDSACASA-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 trypanothione reductase, putative 0.0042 0.0216 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0046 0.0259 0.2616
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0096 0.0861 0.8342
Leishmania major trypanothione reductase 0.0042 0.0216 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0107 0.0989 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.007 0.0545 0.5
Plasmodium vivax glutathione reductase, putative 0.0042 0.0216 0.2061
Toxoplasma gondii kinesin motor domain-containing protein 0.0112 0.105 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.007 0.0545 0.5193
Mycobacterium tuberculosis Probable dehydrogenase 0.0096 0.0861 0.8342
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.007 0.0545 0.0336
Plasmodium vivax thioredoxin reductase, putative 0.0042 0.0216 0.2061
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.007 0.0545 0.5
Plasmodium falciparum glutathione reductase 0.0042 0.0216 0.2061
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0046 0.0259 0.0547
Plasmodium falciparum kinesin-5 0.0112 0.105 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.007 0.0545 0.5514
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.007 0.0545 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.007 0.0545 0.0336
Echinococcus granulosus peptidase Clp S14 family 0.0046 0.0259 0.0043
Echinococcus multilocularis kinesin family 1 0.0862 1 1
Plasmodium vivax kinesin-5 0.0112 0.105 1
Brugia malayi Kinesin motor domain containing protein 0.0112 0.105 1
Entamoeba histolytica kinesin, putative 0.0112 0.105 0.5
Schistosoma mansoni hypothetical protein 0.075 0.8664 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0046 0.0259 0.0043
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.007 0.0545 0.5193
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0096 0.0861 0.8705
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0107 0.0989 1
Giardia lamblia Kinesin-5 0.0112 0.105 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0096 0.0861 0.8342
Mycobacterium tuberculosis Probable oxidoreductase 0.0107 0.0989 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.007 0.0545 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0545 0.3945
Schistosoma mansoni kinesin eg-5 0.0112 0.105 0.0622
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.007 0.0545 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0096 0.0861 0.8342
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.007 0.0545 1
Trypanosoma brucei trypanothione reductase 0.0042 0.0216 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0107 0.0989 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.007 0.0545 0.5193
Plasmodium falciparum thioredoxin reductase 0.0042 0.0216 0.2061
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.007 0.0545 0.5193
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0046 0.0259 0.0547
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0096 0.0861 0.8342
Mycobacterium tuberculosis Probable reductase 0.0096 0.0861 0.8342
Brugia malayi Probable ClpP-like protease 0.007 0.0545 0.3945
Loa Loa (eye worm) kinesin-like protein KLP2 0.0112 0.105 1
Toxoplasma gondii thioredoxin reductase 0.0042 0.0216 0.2061

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 assessed as inhibition of [3H]hypoxanthine incorporation after 48 hrs ChEMBL. 17960925
IC50 (functional) > 100 uM Antimalarial activity against Plasmodium falciparum D10 assessed as inhibition of [3H]hypoxanthine incorporation after 48 hrs ChEMBL. 17960925
IC50 (functional) > 100 uM Antimalarial activity against drug-sensitive Plasmodium falciparum 3D7 assessed as inhibition of [3H]hypoxanthine incorporation after 48 hrs ChEMBL. 17960925
IC50 (functional) > 100 uM Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 assessed as inhibition of [3H]hypoxanthine incorporation after 48 hrs ChEMBL. 17960925
IC50 (functional) > 100 uM Antimalarial activity against Plasmodium falciparum D10 assessed as inhibition of [3H]hypoxanthine incorporation after 48 hrs ChEMBL. 17960925
IC50 (functional) > 100 uM Antimalarial activity against drug-sensitive Plasmodium falciparum 3D7 assessed as inhibition of [3H]hypoxanthine incorporation after 48 hrs ChEMBL. 17960925
Ki (binding) 0 Inhibition of porcine kidney M17 LAP ChEMBL. 17960925
Ki (binding) = 524.8 nM Inhibition of Plasmodium falciparum recombinant M17 LAP ChEMBL. 17960925

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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