Detailed information for compound 1392365

Basic information

Technical information
  • TDR Targets ID: 1392365
  • Name: 3,3,6-trimethyl-1,2,4,7-tetrahydroquinolino[3 ,4-b]indol-1-ol
  • MW: 280.364 | Formula: C18H20N2O
  • H donors: 2 H acceptors: 2 LogP: 3.48 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CC(C)(C)Cc2c1c1c(c(n2)C)[nH]c2c1cccc2
  • InChi: 1S/C18H20N2O/c1-10-17-15(11-6-4-5-7-12(11)20-17)16-13(19-10)8-18(2,3)9-14(16)21/h4-7,14,20-21H,8-9H2,1-3H3
  • InChiKey: PBJUPZQSOBQERT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,3,6-trimethyl-1,2,4,7-tetrahydrobenzo[c]$b-carbolin-1-ol
  • STOCK1N-26071
  • ChemDiv1_028762
  • SMR000268891
  • Oprea1_595683
  • 3,3,6-trimethyl-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-1-ol
  • MLS000666564
  • Oprea1_829215

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) 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
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus multilocularis survival motor neuron protein 1 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
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
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
Mycobacterium tuberculosis Conserved hypothetical membrane protein 0.021 0.3603 0.5
Trypanosoma brucei prenyl protein specific carboxyl methyltransferase 0.048 1 0.5
Echinococcus granulosus snurportin 1 0.0304 0.5842 0.5842
Schistosoma mansoni protein-s-isoprenylcysteine o-methyltransferase 0.048 1 1
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.048 1 1
Echinococcus granulosus protein S isoprenylcysteine O methyltransferase 0.048 1 1
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.048 1 0.5
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.048 1 1
Loa Loa (eye worm) hypothetical protein 0.01 0.1004 0.1004
Plasmodium falciparum protein-S-isoprenylcysteine O-methyltransferase, putative 0.048 1 0.5
Plasmodium vivax protein-S-isoprenylcysteine O-methyltransferase, putative 0.048 1 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.5396 0.5396
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.048 1 0.5
Echinococcus multilocularis snurportin 1 0.0304 0.5842 0.5842
Echinococcus multilocularis 0.048 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.3483 0.3483
Leishmania major prenyl protein specific carboxyl methyltransferase, putative 0.048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.5396 0.5396
Mycobacterium ulcerans hypothetical protein 0.021 0.3603 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.0023 0.0023
Echinococcus multilocularis geminin 0.0205 0.3483 0.3483
Onchocerca volvulus 0.0058 0.0023 1
Giardia lamblia Isoprenylcysteine carboxyl methyltransferase 0.048 1 0.5
Echinococcus granulosus geminin 0.0205 0.3483 0.3483
Schistosoma mansoni hypothetical protein 0.0058 0.0023 0.0023
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0023 0.0023
Brugia malayi RNA, U transporter 1 0.0081 0.0563 0.0563
Toxoplasma gondii isoprenylcysteine carboxyl methyltransferase (icmt) family protein 0.048 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.3483 0.3483
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.048 1 0.5
Brugia malayi hypothetical protein 0.0286 0.5396 0.5396
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.048 1 0.5
Schistosoma mansoni hypothetical protein 0.0304 0.5842 0.5842
Loa Loa (eye worm) protein-S isoprenylcysteine O-methyltransferase 0.048 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.5396 0.5396
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.048 1 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0304 0.5842 0.5842

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 9.285 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 Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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) 16.3601 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) 17.7828 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 18.3564 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) 19.9526 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) 29.0929 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) = 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 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 (binding) = 31.6228 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 (binding) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates 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
Homo sapiens 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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