Detailed information for compound 1448634

Basic information

Technical information
  • TDR Targets ID: 1448634
  • Name: 2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)aceta mide hydrochloride
  • MW: 238.114 | Formula: C8H13Cl2N3O
  • H donors: 1 H acceptors: 2 LogP: 1.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCC(=O)Nc1c(C)nn(c1C)C.Cl
  • InChi: 1S/C8H12ClN3O.ClH/c1-5-8(10-7(13)4-9)6(2)12(3)11-5;/h4H2,1-3H3,(H,10,13);1H
  • InChiKey: GKIVVIZNWNAXBL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-chloro-N-(1,3,5-trimethyl-4-pyrazolyl)acetamide hydrochloride
  • 2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)ethanamide hydrochloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
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
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0354 0.272 0.2477
Trichomonas vaginalis cyclin A, putative 0.0304 0.2193 0.7801
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0354 0.272 0.7819
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0354 0.272 0.2477
Brugia malayi Protein kinase domain containing protein 0.0367 0.2867 0.6464
Trichomonas vaginalis CMGC family protein kinase 0.0354 0.272 1
Trypanosoma cruzi cdc2-related kinase 3 0.0354 0.272 0.7819
Trichomonas vaginalis cyclin B, putative 0.0304 0.2193 0.7801
Entamoeba histolytica protein kinase, putative 0.0367 0.2867 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0304 0.2193 0.7801
Schistosoma mansoni serine/threonine protein kinase 0.0354 0.272 0.2477
Brugia malayi Cyclin, N-terminal domain containing protein 0.0304 0.2193 0.4751
Trichomonas vaginalis cyclins, putative 0.0304 0.2193 0.7801
Brugia malayi hypothetical protein 0.0499 0.4259 1
Schistosoma mansoni serine/threonine protein kinase 0.0354 0.272 0.2477
Brugia malayi Cyclin, N-terminal domain containing protein 0.0304 0.2193 0.4751
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.1043 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0354 0.272 0.9422
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0354 0.272 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.0856 0.0551
Loa Loa (eye worm) hypothetical protein 0.0348 0.266 0.2415
Trichomonas vaginalis cyclin B, putative 0.0304 0.2193 0.7801
Brugia malayi cell division control protein 2 homolog 0.0354 0.272 0.609
Loa Loa (eye worm) hypothetical protein 0.0304 0.2193 0.1932
Entamoeba histolytica hypothetical protein 0.0367 0.2867 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0367 0.2867 1
Entamoeba histolytica cyclin, putative 0.0304 0.2193 0.7351
Loa Loa (eye worm) hypothetical protein 0.0362 0.2807 0.2567
Loa Loa (eye worm) hypothetical protein 0.0304 0.2193 0.1932
Echinococcus multilocularis cyclin dependent kinase 1 0.0354 0.272 0.2477
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0354 0.272 0.2477
Trichomonas vaginalis cyclin B, putative 0.0304 0.2193 0.7801
Loa Loa (eye worm) hypothetical protein 0.0362 0.2807 0.2567
Echinococcus granulosus dual specificity 0.0367 0.2867 0.2629
Trypanosoma cruzi cdc2-related kinase 1 0.0354 0.272 0.7819
Entamoeba histolytica cell division protein kinase 2, putative 0.0354 0.272 0.9422
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0367 0.2867 1
Brugia malayi Protein kinase domain containing protein 0.0354 0.272 0.609
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0354 0.272 0.7819
Trichomonas vaginalis cyclin B, putative 0.0304 0.2193 0.7801
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0367 0.2867 0.2629
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0367 0.2867 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0354 0.272 0.2477
Echinococcus multilocularis cyclin dependent kinase 5 0.0354 0.272 0.2477
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.1043 1 1
Onchocerca volvulus 0.0304 0.2193 0.5
Echinococcus granulosus cyclin dependent kinase 1 0.0354 0.272 0.2477
Trichomonas vaginalis cyclins, putative 0.0304 0.2193 0.7801
Trichomonas vaginalis cyclins, putative 0.0304 0.2193 0.7801
Echinococcus multilocularis cyclin B 0.0304 0.2193 0.1932
Trypanosoma cruzi cdc2-related kinase 3 0.0354 0.272 0.7819
Schistosoma mansoni serine/threonine protein kinase 0.0367 0.2867 0.2629
Giardia lamblia Kinase, CMGC CDK 0.0354 0.272 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0367 0.2867 1
Entamoeba histolytica protein kinase, putative 0.0367 0.2867 1
Echinococcus multilocularis cyclin dependent kinase 0.0354 0.272 0.2477
Schistosoma mansoni cyclin B 0.0304 0.2193 0.1932
Trichomonas vaginalis CMGC family protein kinase 0.0354 0.272 1
Giardia lamblia Kinase, CMGC CDK 0.0354 0.272 1
Trichomonas vaginalis cyclins, putative 0.0304 0.2193 0.7801
Plasmodium vivax protein kinase Crk2 0.0354 0.272 0.5
Loa Loa (eye worm) hypothetical protein 0.0499 0.4259 0.4067
Trypanosoma cruzi cdc2-related kinase 1 0.0354 0.272 0.7819
Echinococcus multilocularis dual specificity 0.0367 0.2867 0.2629
Echinococcus granulosus cyclin dependent kinase 5 0.0354 0.272 0.2477
Echinococcus granulosus cyclin dependent kinase 0.0354 0.272 0.2477
Trypanosoma brucei cdc2-related kinase 3 0.0354 0.272 0.7819
Trypanosoma brucei cdc2-related kinase 1 0.0354 0.272 0.7819
Entamoeba histolytica protein kinase domain containing protein 0.0367 0.2867 1
Loa Loa (eye worm) hypothetical protein 0.1043 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0354 0.272 1
Trichomonas vaginalis cyclins, putative 0.0208 0.1178 0.3571
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0354 0.272 0.2477
Plasmodium falciparum protein kinase 5 0.0354 0.272 1
Echinococcus granulosus cyclin B 0.0304 0.2193 0.1932
Loa Loa (eye worm) hypothetical protein 0.0499 0.4259 0.4067

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 10.3225 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 13.1154 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) 17.7828 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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