Detailed information for compound 804457

Basic information

Technical information
  • TDR Targets ID: 804457
  • Name: 2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1' -cyclopentane]-4-amine
  • MW: 281.356 | Formula: C16H19N5
  • H donors: 3 H acceptors: 2 LogP: 3.12 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: NNc1nc(N)c2c(n1)c1ccccc1CC12CCCC1
  • InChi: 1S/C16H19N5/c17-14-12-13(19-15(20-14)21-18)11-6-2-1-5-10(11)9-16(12)7-3-4-8-16/h1-2,5-6H,3-4,7-9,18H2,(H3,17,19,20,21)
  • InChiKey: HETNULADYNEXJW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-hydrazinospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-amine
  • 2-hydrazino-4-spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]amine
  • (2-hydrazinospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-yl)amine
  • MLS000587559
  • SMR000211600
  • Oprea1_783942
  • 2-Hydrazino-4-amino-5,6-dihydrobenzo[h]quinazoline-spiro-5-cyclopentane
  • Oprea1_482582
  • A2023/0084892
  • STOCK1S-55525
  • Oprea1_760761
  • ChemDiv1_027805
  • ZINC00078979

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Rattus norvegicus Dual specificity tyrosine-phosphorylation-regulated kinase 1A Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum Serine/threonine-protein kinase minibrain, putative Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania donovani serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus granulosus dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania braziliensis serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum expressed protein Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus GPCR family 2 0.0019 0.0012 0.0012
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0019 0 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.5863 0.5863
Brugia malayi hypothetical protein 0.0043 0.2759 0.2759
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.5863 0.5863
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0012 0.0012
Brugia malayi jmjC domain containing protein 0.0071 0.5863 0.5863
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.5863 0.5863
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0012 0.0012
Schistosoma mansoni jumonji domain containing protein 0.0071 0.5863 0.5863
Entamoeba histolytica protein kinase, putative 0.0108 1 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.4645 0.4645
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0019 0.0012 0.0012
Entamoeba histolytica protein kinase, putative 0.0108 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0012 0.0012
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2759 0.2759
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0108 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.5863 0.5863
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.4645 0.4645
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.4645 0.4645
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0108 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.5863 0.5863
Entamoeba histolytica protein kinase domain containing protein 0.0108 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0108 1 1
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0019 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0041 0.25 0.25
Plasmodium vivax JmjC domain containing protein 0.0019 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.5863 0.5863
Schistosoma mansoni hypothetical protein 0.0019 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0019 0.0012 0.0012
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.4645 0.4645
Echinococcus granulosus dual specificity 0.0108 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0012 0.0012
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2759 0.2759
Loa Loa (eye worm) hypothetical protein 0.0107 0.9937 0.9937
Plasmodium falciparum JmjC domain-containing protein, putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.25 0.25
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.25 0.25
Schistosoma mansoni hypothetical protein 0.0019 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0043 0.2759 0.2759
Echinococcus multilocularis GPCR, family 2 0.0019 0.0012 0.0012
Brugia malayi jmjC domain containing protein 0.0071 0.5863 0.5863
Echinococcus multilocularis dual specificity 0.0108 1 1
Entamoeba histolytica hypothetical protein 0.0108 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0012 0.0012
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2759 0.2759
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0108 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0012 0.0012
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.5863 0.5863
Loa Loa (eye worm) hypothetical protein 0.0107 0.9937 0.9937

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 3.211 uM PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442] ChEMBL. No reference
Potency (functional) 1.6511 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) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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 for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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 (binding) = 31.6228 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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) = 44.6684 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.