Detailed information for compound 1508145

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 321.413 | Formula: C21H23NO2
  • H donors: 1 H acceptors: 1 LogP: 3.77 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1CC(CC2)C(=O)N[C@H]1C[C@@H]1c1ccccc1
  • InChi: 1S/C21H23NO2/c1-24-20-9-5-8-15-10-11-16(12-18(15)20)21(23)22-19-13-17(19)14-6-3-2-4-7-14/h2-9,16-17,19H,10-13H2,1H3,(H,22,23)/t16?,17-,19+/m1/s1
  • InChiKey: GWFJJCPRJHUFIT-QIONWKSUSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Epoxide hydrolase 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens epoxide hydrolase 2, cytoplasmic Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) Get druggable targets OG5_129061 All targets in OG5_129061
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Mycobacterium ulcerans epoxide hydrolase EphA Get druggable targets OG5_129061 All targets in OG5_129061

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni jumonji/arid domain-containing protein 0.045 0.0795 0.0795
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0332 0.0502 0.0969
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0332 0.0502 0.0843
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0332 0.0502 0.0969
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0332 0.0502 0.0969
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.0153 0.0056 0.0094
Loa Loa (eye worm) hypothetical protein 0.0717 0.1458 0.2815
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Schistosoma mansoni nAChR subunit 0.0332 0.0502 0.0502
Brugia malayi Cation transporter family protein 0.0332 0.0502 0.0969
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0552 0.1049 0.1762
Onchocerca volvulus Putative nachr subunit 0.0332 0.0502 0.087
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0332 0.0502 0.0843
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0332 0.0502 0.0969
Loa Loa (eye worm) hypothetical protein 0.0179 0.012 0.0232
Schistosoma mansoni acetylcholine receptor subunit beta 0.0153 0.0056 0.0056
Echinococcus granulosus glycine receptor subunit alpha 1 0.0332 0.0502 0.0843
Schistosoma mansoni nAChR subunit 0.0332 0.0502 0.0502
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0332 0.0502 0.0843
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0332 0.0502 0.0843
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0332 0.0502 0.0843
Echinococcus granulosus glycine receptor subunit alpha 1 0.0332 0.0502 0.0843
Echinococcus granulosus SAM and MBT domain containing protein 0.1862 0.4308 0.7239
Loa Loa (eye worm) hypothetical protein 0.0179 0.012 0.0232
Echinococcus multilocularis histone acetyltransferase myst3 0.0197 0.0165 0.0277
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0153 0.0056 0.0094
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0179 0.012 0.012
Echinococcus granulosus endonuclease exonuclease phosphatase 0.2523 0.5951 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0464 0.0828 0.1392
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0332 0.0502 0.0843
Loa Loa (eye worm) hypothetical protein 0.087 0.1839 0.3552
Loa Loa (eye worm) hypothetical protein 0.0179 0.012 0.0232
Echinococcus multilocularis chromobox protein 2 0.0954 0.2047 0.3441
Echinococcus granulosus histone acetyltransferase MYST2 0.0464 0.0828 0.1392
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Onchocerca volvulus 0.087 0.1839 0.3481
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0395 0.0657 0.5
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0332 0.0502 0.0843
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Mycobacterium ulcerans epoxide hydrolase EphA 0.0395 0.0657 0.5
Loa Loa (eye worm) hypothetical protein 0.0179 0.012 0.0232
Schistosoma mansoni chromobox protein 0.0954 0.2047 0.2047
Toxoplasma gondii PLU-1 family protein 0.0213 0.0204 1
Echinococcus multilocularis muscleblind protein 1 0.0149 0.0046 0.0077
Brugia malayi Cation transporter family protein 0.087 0.1839 0.3552
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.1584 0.3615 0.6074
Schistosoma mansoni nAChR subunit 0.0153 0.0056 0.0056
Echinococcus granulosus polycomb protein SCMH1 0.1286 0.2874 0.483
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Schistosoma mansoni neurotransmitter gated ion channel 0.0179 0.012 0.012
Echinococcus granulosus chromobox protein 2 0.0954 0.2047 0.3441
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0332 0.0502 0.0843
Loa Loa (eye worm) ACC-1 protein 0.0332 0.0502 0.0969
Echinococcus granulosus glycine receptor subunit alpha 1 0.0332 0.0502 0.0843
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0153 0.0056 0.0108
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0332 0.0502 0.0969
Echinococcus granulosus glycine receptor subunit beta 0.0332 0.0502 0.0843
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0332 0.0502 0.0843
Echinococcus multilocularis gamma aminobutyric acid receptor subunit 0.0153 0.0056 0.0094
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.0153 0.0056 0.0108
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.087 0.1839 0.1839
Onchocerca volvulus 0.0332 0.0502 0.087
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Brugia malayi hypothetical protein 0.0153 0.0056 0.0108
Brugia malayi Cation transporter family protein 0.0332 0.0502 0.0969
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0332 0.0502 0.0502
Schistosoma mansoni nAChR subunit 0.0332 0.0502 0.0502
Schistosoma mansoni hypothetical protein 0.1584 0.3615 0.3615
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Schistosoma mansoni sex comb on midleg homolog 0.1286 0.2874 0.2874
Echinococcus multilocularis SAM and MBT domain containing protein 0.1862 0.4308 0.7239
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.2523 0.5951 1
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0153 0.0056 0.0108
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.2212 0.5179 1
Plasmodium vivax JmjC domain containing protein 0.0141 0.0025 0.5
Entamoeba histolytica hypothetical protein 0.0179 0.012 0.5
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0332 0.0502 0.0969
Echinococcus granulosus nAChR subunit 0.0179 0.012 0.0202
Loa Loa (eye worm) ACC-1 protein 0.0332 0.0502 0.0969
Schistosoma mansoni neurotransmitter gated ion channel 0.0153 0.0056 0.0056
Brugia malayi jmjC domain containing protein 0.0663 0.1324 0.2556
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0332 0.0502 0.0969
Loa Loa (eye worm) hypothetical protein 0.2212 0.5179 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.087 0.1839 0.1839
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0332 0.0502 0.0969
Echinococcus multilocularis histone acetyltransferase MYST2 0.0464 0.0828 0.1392
Schistosoma mansoni jumonji/arid domain-containing protein 0.045 0.0795 0.0795
Echinococcus granulosus lysine specific demethylase 5A 0.045 0.0795 0.1336
Brugia malayi mbt repeat family protein 0.2212 0.5179 1
Loa Loa (eye worm) MBCTL1 0.0464 0.0828 0.16
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0153 0.0056 0.0108
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0332 0.0502 0.0502
Echinococcus granulosus glycine receptor subunit beta 0.0332 0.0502 0.0843
Echinococcus multilocularis glycine receptor subunit beta 0.0332 0.0502 0.0843
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0153 0.0056 0.0094
Loa Loa (eye worm) hypothetical protein 0.0149 0.0046 0.0088
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Loa Loa (eye worm) hypothetical protein 0.0179 0.012 0.0232
Loa Loa (eye worm) LGC-31 protein 0.0332 0.0502 0.0969
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0332 0.0502 0.0969
Loa Loa (eye worm) hypothetical protein 0.0179 0.012 0.0232
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Echinococcus multilocularis muscleblind protein 0.0149 0.0046 0.0077
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Brugia malayi hypothetical protein 0.0153 0.0056 0.0108
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0332 0.0502 0.0843
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.0153 0.0056 0.0094
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Onchocerca volvulus 0.146 0.3307 0.6347
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0332 0.0502 0.0969
Loa Loa (eye worm) jmjC domain-containing protein 0.0663 0.1324 0.2556
Brugia malayi excitatory GABA receptor EXP-1A 0.0332 0.0502 0.0969
Plasmodium falciparum JmjC domain-containing protein, putative 0.0141 0.0025 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0332 0.0502 0.0969
Loa Loa (eye worm) mbt repeat family protein 0.1338 0.3004 0.58
Loa Loa (eye worm) hypothetical protein 0.087 0.1839 0.3552
Echinococcus granulosus nAChR subunit 0.0332 0.0502 0.0843
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0332 0.0502 0.0969
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0332 0.0502 0.0843
Brugia malayi mbt repeat family protein 0.1338 0.3004 0.58
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Schistosoma mansoni acetylcholine receptor-related 0.0153 0.0056 0.0056
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0464 0.0828 0.16
Schistosoma mansoni nAChR subunit 0.0332 0.0502 0.0502
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0332 0.0502 0.0969
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Onchocerca volvulus 0.0179 0.012 0.0125
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0332 0.0502 0.0843
Loa Loa (eye worm) hypothetical protein 0.0179 0.012 0.0232
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0332 0.0502 0.0969
Loa Loa (eye worm) hypothetical protein 0.0464 0.0828 0.16
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0332 0.0502 0.0969
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Onchocerca volvulus 0.087 0.1839 0.3481
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0153 0.0056 0.0108
Loa Loa (eye worm) GABA receptor subunit 0.0179 0.012 0.0232
Onchocerca volvulus 0.0332 0.0502 0.087
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0332 0.0502 0.0969
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Loa Loa (eye worm) neuronal acetylcholine receptor protein 0.0153 0.0056 0.0108
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0332 0.0502 0.0843
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.1584 0.3615 0.6074
Schistosoma mansoni nAChR subunit 0.0332 0.0502 0.0502
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0179 0.012 0.012
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0332 0.0502 0.0969
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0332 0.0502 0.0843
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0332 0.0502 0.0502
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.0153 0.0056 0.0108
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Onchocerca volvulus 0.0179 0.012 0.0125
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0332 0.0502 0.0843
Loa Loa (eye worm) hypothetical protein 0.0153 0.0056 0.0108
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0464 0.0828 0.1392
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0179 0.012 0.0232
Echinococcus multilocularis nAChR subunit 0.0179 0.012 0.0202
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0552 0.1049 0.1762
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Echinococcus granulosus histone acetyltransferase myst3 0.0197 0.0165 0.0277
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0332 0.0502 0.0502
Echinococcus multilocularis glycine receptor subunit beta 0.0332 0.0502 0.0843
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0332 0.0502 0.0969
Echinococcus multilocularis lysine specific demethylase 5A 0.0375 0.0608 0.1022
Brugia malayi hypothetical protein 0.0153 0.0056 0.0108
Brugia malayi Muscleblind-like protein 0.0149 0.0046 0.0088
Schistosoma mansoni sex comb on midleg homolog 0.1286 0.2874 0.2874
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0332 0.0502 0.0969
Echinococcus granulosus muscleblind protein 0.0149 0.0046 0.0077
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0332 0.0502 0.0969
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.1862 0.4308 0.4308
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0332 0.0502 0.0969
Brugia malayi hypothetical protein 0.0153 0.0056 0.0108
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0179 0.012 0.0232
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0332 0.0502 0.0969
Schistosoma mansoni nAChR subunit 0.0332 0.0502 0.0502
Echinococcus multilocularis polycomb protein SCMH1 0.1286 0.2874 0.483
Brugia malayi hypothetical protein 0.0153 0.0056 0.0108
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0332 0.0502 0.0843
Onchocerca volvulus 0.087 0.1839 0.3481
Schistosoma mansoni neurotransmitter gated ion channel 0.0153 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0149 0.0046 0.0088
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0179 0.012 0.0232
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0153 0.0056 0.0108
Echinococcus multilocularis nAChR subunit 0.0332 0.0502 0.0843
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0332 0.0502 0.0843
Schistosoma mansoni phd finger protein 0.0197 0.0165 0.0165
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0332 0.0502 0.0843
Onchocerca volvulus 0.0332 0.0502 0.087
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0179 0.012 0.0232
Schistosoma mansoni nAChR subunit 0.0332 0.0502 0.0502
Loa Loa (eye worm) acetylcholine receptor protein 0.0153 0.0056 0.0108
Loa Loa (eye worm) hypothetical protein 0.0332 0.0502 0.0969
Schistosoma mansoni nAChR subunit 0.0153 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0179 0.012 0.0232
Schistosoma mansoni myelin transcription factor 1 myt1 0.0464 0.0828 0.0828

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.19 Inhibition of human soluble epoxide hydrolase in cell free system ChEMBL. 21192659
IC50 (binding) = 8.33 Inhibition of soluble epoxide hydrolase in human HepG2 cells after 30 mins ChEMBL. 21192659
IC50 (binding) = 8.52 Inhibition of rat soluble epoxide hydrolase in cell free system ChEMBL. 21192659
IC50 (ADMET) < 10 uM Inhibition of CYP2C19 ChEMBL. 21192659

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

1 literature reference was collected for this gene.

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