Detailed information for compound 1400907

Basic information

Technical information
  • TDR Targets ID: 1400907
  • Name: 2-[[2-(4-bromo-1-pyrazolyl)-1-oxoethyl]amino] benzoic acid methyl ester
  • MW: 338.157 | Formula: C13H12BrN3O3
  • H donors: 1 H acceptors: 3 LogP: 2.33 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccccc1NC(=O)Cn1ncc(c1)Br
  • InChi: 1S/C13H12BrN3O3/c1-20-13(19)10-4-2-3-5-11(10)16-12(18)8-17-7-9(14)6-15-17/h2-7H,8H2,1H3,(H,16,18)
  • InChiKey: KUNPNTHUHNUTQE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoic acid methyl ester
  • methyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzoate
  • methyl 2-[2-(4-bromopyrazol-1-yl)ethanoylamino]benzoate
  • methyl 2-{[(4-bromo-1H-pyrazol-1-yl)acetyl]amino}benzoate
  • MLS000085469
  • SMR000020404

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi cell division control protein 2 homolog 0.0042 0.2844 1
Echinococcus granulosus cyclins 0.0017 0.0481 0.0481
Echinococcus multilocularis cyclins 0.0017 0.0481 0.1692
Echinococcus multilocularis cyclin dependent kinase 0.0042 0.2844 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0042 0.2844 0.2482
Brugia malayi Protein kinase domain containing protein 0.0042 0.2844 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.2801 0.9849
Echinococcus granulosus cyclins 0.0017 0.0481 0.0481
Giardia lamblia Kinase, CMGC CDK 0.0042 0.2844 1
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.2844 1
Echinococcus granulosus cyclins 0.0017 0.0481 0.0481
Echinococcus multilocularis cyclin B 0.0017 0.0481 0.1692
Echinococcus granulosus cyclin b3 0.0017 0.0481 0.0481
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0017 0.0481 0.0481
Giardia lamblia Kinase, CMGC CDK 0.0042 0.2844 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0481 0.1692
Echinococcus multilocularis cyclins 0.0017 0.0481 0.1692
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.2844 0.2844
Echinococcus multilocularis cyclin b3 0.0017 0.0481 0.1692
Trypanosoma cruzi cdc2-related kinase 3 0.0042 0.2844 0.2482
Entamoeba histolytica cell division protein kinase 2, putative 0.0042 0.2844 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0481 0.1692
Plasmodium falciparum protein kinase 5 0.0042 0.2844 1
Echinococcus multilocularis cyclins 0.0017 0.0481 0.1692
Trypanosoma cruzi cdc2-related kinase 1 0.0042 0.2844 0.2482
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0042 0.2844 0.2482
Echinococcus multilocularis cyclins 0.0017 0.0481 0.1692
Schistosoma mansoni cyclin B 0.0017 0.0481 0.0481
Brugia malayi Cyclin, N-terminal domain containing protein 0.0017 0.0481 0.1692
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0042 0.2844 1
Echinococcus multilocularis cyclins 0.0017 0.0481 0.1692
Echinococcus granulosus cyclins 0.0017 0.0481 0.0481
Echinococcus multilocularis cyclins 0.0017 0.0481 0.1692
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0017 0.0481 0.1692
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.2844 0.2844
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0042 0.2844 1
Trypanosoma brucei cdc2-related kinase 1 0.0042 0.2844 0.2482
Entamoeba histolytica cell division protein kinase 2, putative 0.0042 0.2844 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0017 0.0481 0.1692
Trypanosoma cruzi cdc2-related kinase 1 0.0042 0.2844 0.2482
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0042 0.2844 0.2844
Brugia malayi Cyclin, N-terminal domain containing protein 0.0017 0.0481 0.1692
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0042 0.2844 1
Schistosoma mansoni cyclins 0.0017 0.0481 0.0481
Onchocerca volvulus 0.0017 0.0481 1
Plasmodium vivax protein kinase Crk2 0.0042 0.2844 0.5
Echinococcus granulosus cyclin B 0.0017 0.0481 0.0481
Echinococcus granulosus cyclin dependent kinase 0.0042 0.2844 0.2844
Schistosoma mansoni cyclin B3 0.0017 0.0481 0.0481
Echinococcus multilocularis cyclin dependent kinase 1 0.0042 0.2844 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0042 0.2844 1
Trypanosoma brucei cdc2-related kinase 3 0.0042 0.2844 0.2482
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.2844 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0017 0.0481 0.1692
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.2844 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0042 0.2844 1
Echinococcus granulosus cyclins 0.0017 0.0481 0.0481
Giardia lamblia Manganese-dependent inorganic pyrophosphatase, putative 0.0039 0.2616 0.9034
Echinococcus multilocularis cyclin B3 1 0.0017 0.0481 0.1692
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0039 0.2616 0.9034
Echinococcus granulosus cyclin dependent kinase 5 0.0042 0.2844 0.2844
Echinococcus multilocularis cyclins 0.0017 0.0481 0.1692
Echinococcus granulosus cyclin dependent kinase 1 0.0042 0.2844 0.2844
Trypanosoma cruzi cdc2-related kinase 3 0.0042 0.2844 0.2482
Giardia lamblia Manganese-dependent inorganic pyrophosphatase, putative 0.0039 0.2616 0.9034
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0042 0.2844 0.2785
Echinococcus granulosus cyclin B3 1 0.0017 0.0481 0.0481

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference

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

No literature references available for this target.

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