Detailed information for compound 1377723

Basic information

Technical information
  • TDR Targets ID: 1377723
  • Name: 1-[2-(3-fluorophenyl)-5,6,7,8-tetrahydropyraz olo[5,1-b]quinazolin-9-yl]piperidin-3-ol
  • MW: 366.432 | Formula: C21H23FN4O
  • H donors: 1 H acceptors: 3 LogP: 3.64 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CCCN(C1)c1c2CCCCc2nc2n1nc(c2)c1cccc(c1)F
  • InChi: 1S/C21H23FN4O/c22-15-6-3-5-14(11-15)19-12-20-23-18-9-2-1-8-17(18)21(26(20)24-19)25-10-4-7-16(27)13-25/h3,5-6,11-12,16,27H,1-2,4,7-10,13H2
  • InChiKey: SYYKWZKXAPJPDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]-3-piperidinol
  • ASN 08737342
  • MLS000708628
  • SMR000289195

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Hemopexin family protein 0.0479 0.3521 0.5466
Loa Loa (eye worm) matrix metalloproteinase 0.0363 0.259 0.4021
Schistosoma mansoni hypothetical protein 0.0049 0.0065 0.0183
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0442 0.3227 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0625 0.055
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.064 0.1818
Mycobacterium ulcerans hydrolase 0.0442 0.3227 0.5
Echinococcus granulosus expressed conserved protein 0.0112 0.0567 0.0492
Brugia malayi CHE-14 protein 0.0051 0.0079 0.0123
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.7545 0.7526
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0153 0.0238
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0625 0.0971
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1284 1 1
Schistosoma mansoni hypothetical protein 0.0049 0.0065 0.0183
Brugia malayi Matrixin family protein 0.0363 0.259 0.4021
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1036 0.0964
Loa Loa (eye worm) matrixin family protein 0.0806 0.6148 0.9543
Loa Loa (eye worm) hypothetical protein 0.0051 0.0079 0.0123
Schistosoma mansoni hypothetical protein 0.0049 0.0065 0.0183
Mycobacterium leprae PROBABLE HYDROLASE 0.0442 0.3227 0.5
Loa Loa (eye worm) hypothetical protein 0.0363 0.259 0.4021
Onchocerca volvulus Matrix metalloproteinase homolog 0.0806 0.6148 1
Echinococcus multilocularis protein dispatched 1 0.0058 0.0137 0.0058
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1966 0.1902
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1036 0.0964
Loa Loa (eye worm) matrixin family protein 0.0842 0.6442 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.1966 0.3051
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0153 0.0238
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0079 0.0123
Loa Loa (eye worm) hypothetical protein 0.0363 0.259 0.4021
Loa Loa (eye worm) hypothetical protein 0.0442 0.3227 0.5009
Brugia malayi Matrixin family protein 0.0842 0.6442 1
Schistosoma mansoni hypothetical protein 0.0479 0.3521 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0625 0.5
Onchocerca volvulus Matrilysin homolog 0.0363 0.259 0.4081
Schistosoma mansoni patched 1 0.0051 0.0079 0.0225
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0153 0.0238
Onchocerca volvulus 0.0479 0.3521 0.563
Loa Loa (eye worm) hypothetical protein 0.0062 0.0172 0.0267
Brugia malayi Matrixin family protein 0.0363 0.259 0.4021
Schistosoma mansoni survival motor neuron protein 0.0058 0.0137 0.039
Brugia malayi Matrixin family protein 0.0363 0.259 0.4021
Echinococcus multilocularis expressed conserved protein 0.0112 0.0567 0.0492
Loa Loa (eye worm) hypothetical protein 0.006 0.0153 0.0238
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0363 0.259 0.7356
Onchocerca volvulus Matrilysin homolog 0.0806 0.6148 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0442 0.3227 0.5009
Schistosoma mansoni hypothetical protein 0.0049 0.0065 0.0183
Loa Loa (eye worm) hypothetical protein 0.0363 0.259 0.4021
Brugia malayi Matrixin family protein 0.0363 0.259 0.4021
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0079 0.5
Brugia malayi hypothetical protein 0.0286 0.1966 0.3051
Onchocerca volvulus 0.0363 0.259 0.4081
Loa Loa (eye worm) hypothetical protein 0.0119 0.0625 0.0971
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0137 0.0213
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0625 0.055
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0225 0.1475 0.4189
Schistosoma mansoni hypothetical protein 0.0058 0.0137 0.039
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1966 0.1902

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4654 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) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3183 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 21.3313 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) 25.1189 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) 25.929 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) 26.1216 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 79.4328 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae 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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