Detailed information for compound 1407319

Basic information

Technical information
  • TDR Targets ID: 1407319
  • Name: 2-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihy dro-1H-quinazolin-4-one
  • MW: 319.7 | Formula: C14H10ClN3O4
  • H donors: 3 H acceptors: 4 LogP: 3.24 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(C2NC(=O)c3c(N2)cccc3)c(c(c1)[N+](=O)[O-])O
  • InChi: 1S/C14H10ClN3O4/c15-7-5-9(12(19)11(6-7)18(21)22)13-16-10-4-2-1-3-8(10)14(20)17-13/h1-6,13,16,19H,(H,17,20)
  • InChiKey: RNGPLDHVRJMNKJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(5-chloro-2-hydroxy-3-nitro-phenyl)-2,3-dihydro-1H-quinazolin-4-one
  • Oprea1_634522
  • SMR000365532
  • MLS000774757
  • T0506-1987

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens phosphatidylinositol-5-phosphate 4-kinase, type II, alpha Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pip kinase protein 2 Get druggable targets OG5_131617 All targets in OG5_131617
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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 ko:K00889 1-phosphatidylinositol-4-phosphate 5-kinase [EC2.7.1.68], putative Get druggable targets OG5_131617 All targets in OG5_131617
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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131617 All targets in OG5_131617
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II Get druggable targets OG5_131617 All targets in OG5_131617
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 Get druggable targets OG5_131617 All targets in OG5_131617
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II Get druggable targets OG5_131617 All targets in OG5_131617
Onchocerca volvulus Get druggable targets OG5_131617 All targets in OG5_131617
Loa Loa (eye worm) pip kinase 2 Get druggable targets OG5_131617 All targets in OG5_131617
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 Get druggable targets OG5_131617 All targets in OG5_131617
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Trypanosoma brucei phosphatidylinositol phosphate kinase alpha phosphatidylinositol-5-phosphate 4-kinase, type II, alpha 406 aa 341 aa 32.0 %
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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0178 0.0178
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0196 0.1958 0.1958
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.024 0.0589
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0178 0.0151
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.0196 0.1958 0.1936
Loa Loa (eye worm) hypothetical protein 0.0342 0.3803 0.932
Loa Loa (eye worm) hypothetical protein 0.013 0.1118 0.274
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0178 0.0178
Loa Loa (eye worm) hypothetical protein 0.0364 0.408 1
Loa Loa (eye worm) pip kinase 2 0.0196 0.1958 0.48
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0178 0.0178
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0178 0.0436
Onchocerca volvulus 0.0196 0.1958 0.5
Loa Loa (eye worm) hypothetical protein 0.0186 0.1831 0.4489
Echinococcus granulosus neuropeptide s receptor 0.0558 0.653 0.652
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.024 0.0589
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0027 0.0027
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.014 0.1243 0.5
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.0196 0.1958 0.1936
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0149 0.1367 0.3351
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.653 0.652
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.024 0.0589
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.653 0.652
Trypanosoma brucei C-8 sterol isomerase, putative 0.0364 0.408 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0364 0.408 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.653 0.652
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0178 0.0151
Schistosoma mansoni voltage-gated potassium channel 0.0163 0.1541 0.1541
Schistosoma mansoni hypothetical protein 0.0205 0.2064 0.2064
Loa Loa (eye worm) hypothetical protein 0.0342 0.3803 0.932
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0027 0.0027
Echinococcus granulosus geminin 0.0205 0.2064 0.2042
Leishmania major C-8 sterol isomerase-like protein 0.0364 0.408 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0043 0.0027 0.0067
Toxoplasma gondii hypothetical protein 0.0342 0.3803 0.5
Loa Loa (eye worm) hypothetical protein 0.0196 0.1958 0.48
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0196 0.1958 0.1958
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0364 0.408 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0149 0.1367 0.1344
Echinococcus multilocularis geminin 0.0205 0.2064 0.2042
Loa Loa (eye worm) hypothetical protein 0.0043 0.0027 0.0067
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0178 0.0151
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.014 0.1243 0.5
Loa Loa (eye worm) hypothetical protein 0.0342 0.3803 0.932
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0149 0.1367 0.3351
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0178 0.0436
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0149 0.1367 0.1344
Loa Loa (eye worm) hypothetical protein 0.006 0.024 0.0589
Brugia malayi Pip kinase protein 2 0.0196 0.1958 0.48
Schistosoma mansoni hypothetical protein 0.0205 0.2064 0.2064
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0342 0.3803 0.932
Schistosoma mansoni voltage-gated potassium channel 0.0163 0.1541 0.1541
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0178 0.0151

Activities

Activity type Activity value Assay description Source Reference
Max_Activity_Concent (functional) 26 uM PubChem BioAssay. Thermal shift assay to identify compound binding to Kelch domain of Keap1 protein Measured in Biochemical System Using RT-PCR - 2119-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0046 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1169 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 (binding) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 7.0795 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) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Inhibitors of PI5P4K: Confirmation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 35.4813 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
Potency (functional) 37.6858 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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