Detailed information for compound 782039

Basic information

Technical information
  • TDR Targets ID: 782039
  • Name: propan-2-yl 7-(4-chlorophenyl)-6-[(2,4-dimeth ylphenyl)carbamoyl]-5-methyl-1,7-dihydro-[1,2 ,4]triazolo[1,5-a]pyrimidine-2-carboxylate
  • MW: 479.959 | Formula: C25H26ClN5O3
  • H donors: 2 H acceptors: 4 LogP: 5.39 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OC(=O)c1nn2c(n1)NC(=C(C2c1ccc(cc1)Cl)C(=O)Nc1ccc(cc1C)C)C)C
  • InChi: 1S/C25H26ClN5O3/c1-13(2)34-24(33)22-29-25-27-16(5)20(23(32)28-19-11-6-14(3)12-15(19)4)21(31(25)30-22)17-7-9-18(26)10-8-17/h6-13,21H,1-5H3,(H,28,32)(H,27,29,30)
  • InChiKey: WTTBPUHEBXVBKO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • isopropyl 7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
  • 7-(4-chlorophenyl)-6-[[(2,4-dimethylphenyl)amino]-oxomethyl]-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid isopropyl ester
  • 7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid isopropyl ester
  • MLS000580750
  • SMR000206136
  • isopropyl 7-(4-chlorophenyl)-6-{[(2,4-dimethylphenyl)amino]carbonyl}-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
  • NCGC00105460-01
  • C202-1112

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei unspecified product 0.0023 0.0548 0.1904
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0548 0.1904
Loa Loa (eye worm) hypothetical protein 0.0054 0.2881 0.2468
Echinococcus multilocularis dna polymerase eta 0.0054 0.2881 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0548 0.5
Leishmania major DNA polymerase eta, putative 0.0038 0.1662 0.4775
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0548 0.5
Echinococcus granulosus dna polymerase eta 0.0054 0.2881 1
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0548 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0548 0.1904
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0548 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 1 0.5
Schistosoma mansoni DNA polymerase eta 0.0054 0.2881 1
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.2881 0.2468
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0548 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0548 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0548 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.1662 0.4775
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0548 0.1904
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.2881 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0548 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0548 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0548 0.1904
Onchocerca volvulus Huntingtin homolog 0.0148 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0548 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0548 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0548 0.1904
Giardia lamblia DINP protein human, muc B family 0.0023 0.0548 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0548 0.1904
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0548 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.1662 0.5
Leishmania major DNA polymerase eta, putative 0.0054 0.2881 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0548 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.2881 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0548 0.1904

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 16.5113 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 (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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 35.4813 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) 44.6684 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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