Detailed information for compound 1501097

Basic information

Technical information
  • TDR Targets ID: 1501097
  • Name: 1-(1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)c yclohexan-1-ol
  • MW: 245.36 | Formula: C16H23NO
  • H donors: 2 H acceptors: 1 LogP: 2.49 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1(CCCCC1)C1(C)NCCc2c1cccc2
  • InChi: 1S/C16H23NO/c1-15(16(18)10-5-2-6-11-16)14-8-4-3-7-13(14)9-12-17-15/h3-4,7-8,17-18H,2,5-6,9-12H2,1H3
  • InChiKey: VMXYNNOLPQQSFF-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-cyclohexanol
  • ChemDiv2_002180
  • EU-0019691
  • A2759/0117096
  • Oprea1_354121

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus peregrin 0.0035 0.1113 0.1022
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0471 0.0798
Loa Loa (eye worm) hypothetical protein 0.002 0.0321 0.0544
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0321 0.0544
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi hypothetical protein 0.0035 0.1094 0.1854
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.3079 0.522
Schistosoma mansoni tar DNA-binding protein 0.0126 0.5899 0.5857
Brugia malayi PHD-finger family protein 0.0035 0.1113 0.1887
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0471 0.5
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0636 0.1078
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0321 0.0544
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.5315 0.5267
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0471 0.5
Echinococcus granulosus tar DNA binding protein 0.0126 0.5899 0.5857
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0321 0.0544
Entamoeba histolytica hypothetical protein 0.0035 0.1094 1
Echinococcus multilocularis lamin 0.0026 0.0636 0.054
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0321 0.0544
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0321 0.0222
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0321 0.0222
Entamoeba histolytica hypothetical protein 0.0035 0.1094 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0321 0.0544
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1113 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.1907 0.3233
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1907 0.3233
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0321 0.0222
Onchocerca volvulus 0.0026 0.0636 0.3979
Schistosoma mansoni tar DNA-binding protein 0.0126 0.5899 0.5857
Schistosoma mansoni hypothetical protein 0.0035 0.1094 0.1002
Schistosoma mansoni hypothetical protein 0.0034 0.1071 0.098
Echinococcus granulosus lamin 0.0026 0.0636 0.054
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.5899 1
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0321 0.0544
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0321 0.0544
Loa Loa (eye worm) hypothetical protein 0.006 0.2432 0.4123
Loa Loa (eye worm) hypothetical protein 0.0023 0.0471 0.0798
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0321 0.0222
Loa Loa (eye worm) hypothetical protein 0.002 0.0321 0.0544
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.5899 1
Schistosoma mansoni tar DNA-binding protein 0.0126 0.5899 0.5857
Entamoeba histolytica hypothetical protein 0.0035 0.1094 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0471 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0471 1
Schistosoma mansoni hypothetical protein 0.0035 0.1113 0.1022
Echinococcus multilocularis musashi 0.0026 0.0636 0.054
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0471 0.5
Schistosoma mansoni lamin 0.0026 0.0636 0.054
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0471 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0636 0.1078
Entamoeba histolytica hypothetical protein 0.0035 0.1094 1
Schistosoma mansoni coup transcription factor 0.002 0.0321 0.0222
Giardia lamblia PHD finger protein 15 0.0035 0.1113 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0471 0.5
Brugia malayi RNA binding protein 0.0126 0.5899 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0321 0.0222
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0321 0.0544
Loa Loa (eye worm) hypothetical protein 0.002 0.0321 0.0544
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.1501 0.1414
Echinococcus multilocularis lamin dm0 0.0026 0.0636 0.054
Loa Loa (eye worm) hypothetical protein 0.0023 0.0471 0.0798
Loa Loa (eye worm) hypothetical protein 0.0017 0.0166 0.0282
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0321 0.0222
Brugia malayi nuclear receptor NHR-88 0.002 0.0321 0.0544
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0321 0.0544
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0321 0.0222
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0636 0.1078
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0471 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0166 0.0282
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0321 0.0544
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0321 0.0544
Brugia malayi Bromodomain containing protein 0.0035 0.1113 0.1887
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1113 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0166 0.0282
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0321 0.0544
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0321 0.0222
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0471 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0471 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.1094 0.1002
Schistosoma mansoni thyroid hormone receptor 0.002 0.0321 0.0222
Echinococcus multilocularis peregrin 0.0035 0.1113 0.1022
Brugia malayi steroid hormone receptor 0.002 0.0321 0.0544
Loa Loa (eye worm) hypothetical protein 0.0026 0.0611 0.1036
Schistosoma mansoni lamin 0.0026 0.0636 0.054
Schistosoma mansoni tar DNA-binding protein 0.0126 0.5899 0.5857
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0471 0.0798
Schistosoma mansoni nuclear hormone receptor 0.002 0.0321 0.0222
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.1113 0.1022
Onchocerca volvulus Alhambra homolog 0.0035 0.1113 1
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0321 0.0544
Schistosoma mansoni tar DNA-binding protein 0.0126 0.5899 0.5857
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0321 0.0544
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0321 0.0222
Schistosoma mansoni intermediate filament proteins 0.0026 0.0636 0.054
Echinococcus granulosus jumonji domain containing protein 0.0049 0.1836 0.1752
Loa Loa (eye worm) RNA binding protein 0.0126 0.5899 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1907 0.3233
Brugia malayi nuclear hormone receptor 0.002 0.0321 0.0544
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1907 0.3233
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.1501 0.1414
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0321 0.0222
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0321 0.0544
Loa Loa (eye worm) hypothetical protein 0.002 0.0321 0.0544
Onchocerca volvulus 0.0023 0.0471 0.1887
Brugia malayi ecdysteroid receptor 0.002 0.0321 0.0544
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0471 0.0798
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.1501 0.1414
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0321 0.0544
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0321 0.0544
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0321 0.0544
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0321 0.0222
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1113 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0321 0.0222
Loa Loa (eye worm) hypothetical protein 0.0034 0.1071 0.1816
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0471 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0471 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0471 0.0798
Loa Loa (eye worm) TAR-binding protein 0.0126 0.5899 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.1094 0.1002
Brugia malayi jmjC domain containing protein 0.0115 0.5315 0.901
Echinococcus granulosus FTZ F1 alpha 0.002 0.0321 0.0222
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.1113 0.1887
Brugia malayi jmjC domain containing protein 0.0043 0.1501 0.2545
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0321 0.0544
Echinococcus multilocularis tar DNA binding protein 0.0126 0.5899 0.5857
Loa Loa (eye worm) hypothetical protein 0.002 0.0321 0.0544
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0102 0.0172
Brugia malayi intermediate filament protein 0.0026 0.0636 0.1078
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0321 0.0222
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0166 0.139
Echinococcus granulosus intermediate filament protein 0.0026 0.0636 0.054
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0166 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0321 0.0222
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0321 0.0544
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0471 1
Plasmodium falciparum phd finger protein, putative 0.0035 0.1113 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0102 0.0172
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0321 0.0222
Brugia malayi TAR-binding protein 0.0126 0.5899 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0102 0.0172
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0321 0.0222
Loa Loa (eye worm) hypothetical protein 0.0035 0.1113 0.1887
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.1501 0.2545
Loa Loa (eye worm) hypothetical protein 0.0017 0.0166 0.0282
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0321 0.0222
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0471 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0102 0.0172
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.1836 0.1752
Echinococcus granulosus lamin dm0 0.0026 0.0636 0.054
Mycobacterium ulcerans hypothetical protein 0.0023 0.0471 1
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0636 0.1078
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1071 0.1816
Onchocerca volvulus 0.0026 0.0636 0.3979
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0321 0.0222
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0321 0.0544
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0321 0.0222
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0321 0.0222
Loa Loa (eye worm) hypothetical protein 0.0017 0.0166 0.0282
Schistosoma mansoni thyroid hormone receptor 0.002 0.0321 0.0222
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0321 0.0222
Schistosoma mansoni jumonji domain containing protein 0.0092 0.4071 0.4011
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0321 0.0544
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0321 0.0544
Loa Loa (eye worm) hypothetical protein 0.002 0.0321 0.0544
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0321 0.0222
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.1501 0.1414
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.1094 0.1002
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.5315 0.5267
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.1113 0.1022
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0321 0.0222
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0321 0.0544
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0321 0.0544
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0321 0.0222
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0321 0.0222
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.1113 0.1022
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0321 0.0222
Loa Loa (eye worm) hypothetical protein 0.002 0.0321 0.0544

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 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) 6.5131 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) 10.4179 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 32.6427 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 70.7946 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

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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