Detailed information for compound 1314512

Basic information

Technical information
  • TDR Targets ID: 1314512
  • Name: 4-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-aze pino[2,1-b]quinazolin-2-yl)piperidine-1-carbo thioamide
  • MW: 370.512 | Formula: C20H26N4OS
  • H donors: 0 H acceptors: 1 LogP: 3.16 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)C(=Nc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)S
  • InChi: 1S/C20H26N4OS/c1-14-8-11-23(12-9-14)20(26)21-15-6-7-17-16(13-15)19(25)24-10-4-2-3-5-18(24)22-17/h6-7,13-14H,2-5,8-12H2,1H3,(H,21,26)
  • InChiKey: ODYAKXADJNPCDX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)-1-piperidinecarbothioamide
  • N-(12-keto-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)-4-methyl-piperidine-1-carbothioamide
  • 4-methyl-N-(12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide
  • MLS000586237
  • SMR000204600

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus lamin 0.0033 0.0563 0.0507
Schistosoma mansoni survival motor neuron protein 0.0058 0.1519 0.2112
Schistosoma mansoni hypothetical protein 0.0041 0.0883 0.1191
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0563 0.0564
Loa Loa (eye worm) hypothetical protein 0.0032 0.0541 0.0542
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.208 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.4858 0.4552
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0563 0.0564
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.208 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0693 0.0916
Echinococcus multilocularis musashi 0.0033 0.0563 0.0507
Brugia malayi intermediate filament protein 0.0033 0.0563 0.0564
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.208 0.2925
Loa Loa (eye worm) hypothetical protein 0.0148 0.4858 0.4867
Leishmania major hypothetical protein, conserved 0.0111 0.3482 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0693 0.0694
Onchocerca volvulus Huntingtin homolog 0.0148 0.4858 0.4552
Loa Loa (eye worm) hypothetical protein 0.0041 0.0883 0.0884
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1592 0.1595
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0693 0.0638
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0693 0.0916
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.006 0.006
Brugia malayi Pre-SET motif family protein 0.0251 0.8707 0.8723
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1592 0.1595
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.9982 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0693 0.0694
Schistosoma mansoni hypothetical protein 0.0058 0.1519 0.2112
Loa Loa (eye worm) hypothetical protein 0.0111 0.3482 0.3488
Trypanosoma cruzi hypothetical protein, conserved 0.0111 0.3482 0.5
Echinococcus granulosus lamin dm0 0.0033 0.0563 0.0507
Loa Loa (eye worm) TK/ROR protein kinase 0.0111 0.3482 0.3488
Loa Loa (eye worm) hypothetical protein 0.006 0.1592 0.1595
Brugia malayi Latrophilin receptor protein 2 0.0019 0.006 0.006
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0693 0.0916
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0968 0.1315
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0693 0.0638
Entamoeba histolytica hypothetical protein 0.0043 0.0968 0.5
Brugia malayi Kringle domain containing protein 0.0111 0.3482 0.3488
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0643 0.0588
Brugia malayi hypothetical protein 0.0148 0.4858 0.4867
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0968 0.0915
Onchocerca volvulus 0.0111 0.3482 0.3093
Toxoplasma gondii kringle domain-containing protein 0.0111 0.3482 1
Echinococcus granulosus geminin 0.0205 0.6969 0.6963
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0563 0.0564
Echinococcus granulosus tissue type plasminogen activator 0.0111 0.3482 0.3449
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1592 0.1595
Schistosoma mansoni lamin 0.0033 0.0563 0.0728
Plasmodium falciparum cysteine repeat modular protein 1 0.0111 0.3482 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.0563 0.0728
Entamoeba histolytica hypothetical protein 0.0043 0.0968 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.208 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0563 0.0564
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0968 0.0915
Schistosoma mansoni lamin 0.0033 0.0563 0.0728
Entamoeba histolytica hypothetical protein 0.0043 0.0968 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0111 0.3482 1
Schistosoma mansoni hypothetical protein 0.0205 0.6969 1
Brugia malayi hypothetical protein 0.0043 0.0968 0.097
Echinococcus multilocularis tissue type plasminogen activator 0.0111 0.3482 0.3449
Schistosoma mansoni hypothetical protein 0.0043 0.0968 0.1315
Entamoeba histolytica hypothetical protein 0.0043 0.0968 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.4858 0.4867
Schistosoma mansoni hypothetical protein 0.0205 0.6969 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.208 0.2037
Schistosoma mansoni hypothetical protein 0.0111 0.3482 0.4953
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0693 0.0638
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.9982 1
Echinococcus multilocularis geminin 0.0205 0.6969 0.6963
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0883 0.0884
Brugia malayi hypothetical protein 0.0286 0.9982 1
Echinococcus multilocularis lamin 0.0033 0.0563 0.0507
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.208 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.006 0.006
Echinococcus multilocularis lamin dm0 0.0033 0.0563 0.0507
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0693 0.0916
Echinococcus granulosus intermediate filament protein 0.0033 0.0563 0.0507
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1519 0.1522
Loa Loa (eye worm) hypothetical protein 0.0286 0.9982 1
Brugia malayi Protein kinase domain containing protein 0.0111 0.3482 0.3488
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.208 0.2037
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.006 0.006
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.208 0.2925
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8707 0.8723
Onchocerca volvulus 0.0058 0.1519 0.1013
Onchocerca volvulus 0.0036 0.0693 0.0137
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.208 0.4976

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.9093 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 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) = 12.5893 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) 15.8489 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) = 31.6228 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) 70.7946 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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

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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