Detailed information for compound 1495441

Basic information

Technical information
  • TDR Targets ID: 1495441
  • Name: N-[4-[[(4-bromophenyl)amino]-diethylaminophos phoryl]-2-(2-cyanoethyl)-5-methylpyrazol-3-yl ]-4-chlorobenzamide
  • MW: 577.841 | Formula: C24H27BrClN6O2P
  • H donors: 2 H acceptors: 4 LogP: 5.15 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#CCCn1nc(c(c1NC(=O)c1ccc(cc1)Cl)P(=O)(N(CC)CC)Nc1ccc(cc1)Br)C
  • InChi: 1S/C24H27BrClN6O2P/c1-4-31(5-2)35(34,30-21-13-9-19(25)10-14-21)22-17(3)29-32(16-6-15-27)23(22)28-24(33)18-7-11-20(26)12-8-18/h7-14H,4-6,16H2,1-3H3,(H,28,33)(H,30,34)
  • InChiKey: DNZJUFKWADGGNJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-[[(4-bromophenyl)amino]-diethylamino-phosphoryl]-2-(2-cyanoethyl)-5-methyl-pyrazol-3-yl]-4-chloro-benzamide
  • N-[4-[[(4-bromophenyl)amino]-diethylaminophosphoryl]-2-(2-cyanoethyl)-5-methyl-3-pyrazolyl]-4-chlorobenzamide
  • T0503-2090
  • Oprea1_529378
  • ZINC03182994
  • ZINC03182992

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni zinc finger protein 0.0024 0.0435 0.0546
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0303 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0303 0.5
Brugia malayi PHD-finger family protein 0.003 0.1356 0.1086
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.566 0.5525
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0303 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0947 0.1287
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4951 0.6727
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0303 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0618 0.0667
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.4951 0.5346
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0106 0.0114
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0303 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.4417 0.4769
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4951 0.6206
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0303 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0947 0.1188
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0303 0.0327
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4427
Loa Loa (eye worm) hypothetical protein 0.0085 0.9262 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0303 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.566 0.6111
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.736 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0303 0.0411
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.4951 0.4793
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.566 0.5525
Schistosoma mansoni hypothetical protein 0.0041 0.2938 0.3683
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0303 0.5
Schistosoma mansoni ap endonuclease 0.0023 0.0303 0.0379
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0303 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.3679 0.3972
Echinococcus granulosus zinc finger protein 0.0024 0.0435 0.0592
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0303 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4951 0.6727
Loa Loa (eye worm) hypothetical protein 0.0041 0.2938 0.3172
Brugia malayi Bromodomain containing protein 0.0046 0.3667 0.3469
Toxoplasma gondii exonuclease III APE 0.0023 0.0303 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0303 0.5
Echinococcus multilocularis zinc finger protein 0.0024 0.0435 0.0592
Schistosoma mansoni ap endonuclease 0.0023 0.0303 0.0379
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4951 0.6727
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0303 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0303 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4951 0.6206
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.566 0.6111
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0303 0.0411
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0303 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0618 0.0774
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4427
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.736 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2938 0.2718
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0947 0.1287
Loa Loa (eye worm) hypothetical protein 0.0049 0.4087 0.4413
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4951 0.6206
Schistosoma mansoni bromodomain containing protein 0.0076 0.7978 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4951 0.6727

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0752 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 1.3115 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) 6.3096 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) 6.5733 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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