Detailed information for compound 1497766

Basic information

Technical information
  • TDR Targets ID: 1497766
  • Name: 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyla mino]-1,3,5-triazin-2-yl]amino]-2-methylpropa n-1-ol
  • MW: 381.857 | Formula: C17H24ClN5O3
  • H donors: 3 H acceptors: 4 LogP: 3.4 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)CCNc1nc(Cl)nc(n1)NC(CO)(C)C
  • InChi: 1S/C17H24ClN5O3/c1-17(2,10-24)23-16-21-14(18)20-15(22-16)19-8-7-11-5-6-12(25-3)13(9-11)26-4/h5-6,9,24H,7-8,10H2,1-4H3,(H2,19,20,21,22,23)
  • InChiKey: ZDARREXJBMSJOY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methyl-propan-1-ol
  • 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-s-triazin-2-yl]amino]-2-methyl-propan-1-ol
  • ZINC00793440
  • BAS 05342355

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0554 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0179 0 0.5
Schistosoma mansoni acetolactate synthase 0.0474 0.7851 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0554 1 0.5
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0554 1 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0317 0.368 0.5
Schistosoma mansoni acetolactate synthase 0.0474 0.7851 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0317 0.368 0.368
Loa Loa (eye worm) ILVBL protein 0.0336 0.4171 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0317 0.368 1
Echinococcus multilocularis geminin 0.0205 0.0679 0.5
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0554 1 1
Echinococcus granulosus geminin 0.0205 0.0679 0.5
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0554 1 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0317 0.368 0.5
Mycobacterium ulcerans acetolactate synthase 0.0317 0.368 0.368
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0179 0 0.5
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0317 0.368 0.368
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0554 1 1
Mycobacterium ulcerans hypothetical protein 0.0554 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0179 0 0.5
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0179 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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 (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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