Detailed information for compound 1421902

Basic information

Technical information
  • TDR Targets ID: 1421902
  • Name: 1-[(5-nitroquinolin-8-yl)amino]propan-2-ol
  • MW: 247.25 | Formula: C12H13N3O3
  • H donors: 2 H acceptors: 4 LogP: 1.75 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CNc1ccc(c2c1nccc2)[N+](=O)[O-])O
  • InChi: 1S/C12H13N3O3/c1-8(16)7-14-10-4-5-11(15(17)18)9-3-2-6-13-12(9)10/h2-6,8,14,16H,7H2,1H3
  • InChiKey: VWUXWRWIZJOJRF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(5-nitro-8-quinolyl)amino]propan-2-ol
  • MLS000566974
  • SMR000176093
  • Oprea1_292833
  • EU-0077422
  • ST006399
  • 1-(5-Nitro-quinolin-8-ylamino)-propan-2-ol
  • BAS 00805257

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.1186 0.4783 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0178 0.061 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.1186 0.4783 0.8383
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0178 0.061 0.1275
Echinococcus granulosus microtubule associated protein 2 0.0833 0.3324 0.5453
Brugia malayi isocitrate dehydrogenase 0.0178 0.061 0.061
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0178 0.061 1
Brugia malayi RNA recognition motif domain containing protein 0.138 0.5588 0.5588
Schistosoma mansoni tar DNA-binding protein 0.138 0.5588 0.8047
Loa Loa (eye worm) hypothetical protein 0.1672 0.6796 0.6796
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0178 0.061 1
Brugia malayi N-terminal motif family protein 0.0572 0.2243 0.2243
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0178 0.061 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0178 0.061 1
Echinococcus granulosus muscleblind protein 0.018 0.0621 0.0022
Toxoplasma gondii isocitrate dehydrogenase 0.0178 0.061 0.1275
Schistosoma mansoni tar DNA-binding protein 0.138 0.5588 0.8047
Loa Loa (eye worm) latrophilin receptor protein 2 0.0774 0.3078 0.3078
Schistosoma mansoni tar DNA-binding protein 0.138 0.5588 0.8047
Brugia malayi Latrophilin receptor protein 2 0.0774 0.3078 0.3078
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0774 0.3078 0.4958
Echinococcus multilocularis muscleblind protein 0.018 0.0621 0.0022
Echinococcus multilocularis muscleblind protein 1 0.018 0.0621 0.0022
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0774 0.3078 0.4958
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.1186 0.4783 1
Loa Loa (eye worm) hypothetical protein 0.018 0.0621 0.0621
Brugia malayi TAR-binding protein 0.138 0.5588 0.5588
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.3324 0.5453
Echinococcus multilocularis GPCR, family 2 0.0774 0.3078 0.4958
Schistosoma mansoni hypothetical protein 0.0774 0.3078 0.399
Toxoplasma gondii hypothetical protein 0.0408 0.1565 0.3273
Schistosoma mansoni hypothetical protein 0.0774 0.3078 0.399
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.1186 0.4783 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.138 0.5588 0.5588
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0178 0.061 0.1275
Brugia malayi Muscleblind-like protein 0.018 0.0621 0.0621
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.1186 0.4783 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0777 0.3092 0.4744
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0774 0.3078 0.4958
Brugia malayi latrophilin 2 splice variant baaae 0.1672 0.6796 0.6796
Brugia malayi RNA binding protein 0.138 0.5588 0.5588
Loa Loa (eye worm) hypothetical protein 0.1186 0.4783 0.4783
Loa Loa (eye worm) hypothetical protein 0.0572 0.2243 0.2243
Brugia malayi Probable ClpP-like protease 0.1186 0.4783 0.4783
Brugia malayi Isocitrate dehydrogenase 0.0178 0.061 0.061
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0774 0.3078 0.3078
Schistosoma mansoni hypothetical protein 0.0774 0.3078 0.399
Brugia malayi Calcitonin receptor-like protein seb-1 0.2446 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.2446 1 1
Schistosoma mansoni hypothetical protein 0.1672 0.6796 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.1186 0.4783 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0572 0.2243 0.5
Echinococcus granulosus GPCR family 2 0.0774 0.3078 0.4958
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0777 0.3092 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0408 0.1565 0.3273
Echinococcus multilocularis tar DNA binding protein 0.138 0.5588 1
Schistosoma mansoni tar DNA-binding protein 0.138 0.5588 0.8047
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0777 0.3092 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.3324 0.4388
Schistosoma mansoni tar DNA-binding protein 0.138 0.5588 0.8047
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.1186 0.4783 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.1186 0.4783 0.8383
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.1186 0.4783 1
Loa Loa (eye worm) RNA binding protein 0.138 0.5588 0.5588
Echinococcus granulosus peptidase Clp S14 family 0.0777 0.3092 0.4985
Toxoplasma gondii isocitrate dehydrogenase 0.0178 0.061 0.1275
Schistosoma mansoni hypothetical protein 0.0774 0.3078 0.399
Loa Loa (eye worm) hypothetical protein 0.0774 0.3078 0.3078
Echinococcus granulosus tar DNA binding protein 0.138 0.5588 1
Loa Loa (eye worm) hypothetical protein 0.018 0.0621 0.0621
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.1186 0.4783 1
Schistosoma mansoni peptidase Clp (S14 family) 0.1186 0.4783 0.6746
Loa Loa (eye worm) TAR-binding protein 0.138 0.5588 0.5588
Echinococcus multilocularis peptidase Clp (S14 family) 0.0777 0.3092 0.4985
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0774 0.3078 0.4958
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.1186 0.4783 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.1186 0.4783 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.1186 0.4783 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0178 0.061 0.061
Loa Loa (eye worm) hypothetical protein 0.2446 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0408 0.1565 0.3273

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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