Detailed information for compound 1508146

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 307.346 | Formula: C18H17N3O2
  • H donors: 2 H acceptors: 2 LogP: 3.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)nc(o2)C)N[C@H]1C[C@@H]1c1ccccc1
  • InChi: 1S/C18H17N3O2/c1-11-19-16-9-13(7-8-17(16)23-11)20-18(22)21-15-10-14(15)12-5-3-2-4-6-12/h2-9,14-15H,10H2,1H3,(H2,20,21,22)/t14-,15+/m1/s1
  • InChiKey: HVLSJQKDRGRVML-CABCVRRESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens epoxide hydrolase 2, cytoplasmic Starlite/ChEMBL References
Rattus norvegicus Epoxide hydrolase 2 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
Mycobacterium ulcerans epoxide hydrolase EphA Get druggable targets OG5_129061 All targets in OG5_129061
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) glutaminase 2 0.0265 0.0068 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.066 0.0311 0.0983
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0464 0.019 0.0601
Mycobacterium ulcerans epoxide hydrolase EphA 0.0395 0.0148 0.0467
Chlamydia trachomatis transglycolase/transpeptidase 0.0662 0.0312 1
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0157 0.0002 0.0006
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.2987 0.1741 0.1684
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.5306 0.3165 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0328 0.0107 0.0338
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.5306 0.3165 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0467 0.0192 0.0607
Treponema pallidum penicillin-binding protein (pbp-2) 0.0467 0.0192 0.4734
Loa Loa (eye worm) glutaminase 0.0265 0.0068 1
Brugia malayi glutaminase DH11.1 0.0265 0.0068 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0424 0.0166 0.0524
Echinococcus multilocularis survival motor neuron protein 1 0.0231 0.0047 0.5
Treponema pallidum penicillin-binding protein (pbp-1) 0.0662 0.0312 0.7692
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0464 0.019 0.0601
Treponema pallidum penicillin-binding protein (pbp-3) 0.0814 0.0406 1
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0424 0.0166 0.0524
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0165 0.0007 0.0022
Trichomonas vaginalis conserved hypothetical protein 0.0467 0.0192 1
Echinococcus granulosus survival motor neuron protein 1 0.0231 0.0047 0.5
Mycobacterium ulcerans glutaminase 0.0265 0.0068 0.0214
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0165 0.0007 0.0022
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0328 0.0107 0.0338
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0467 0.0192 0.0607
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0328 0.0107 0.0338
Mycobacterium leprae Probable cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.5306 0.3165 1
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0395 0.0148 0.0467
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0424 0.0166 0.0524
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0662 0.0312 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0464 0.019 0.0601

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.09 Inhibition of soluble epoxide hydrolase in human HepG2 cells after 30 mins ChEMBL. 21192659
IC50 (binding) = 7.4 Inhibition of human soluble epoxide hydrolase in cell free system ChEMBL. 21192659
IC50 (binding) = 7.7 Inhibition of rat soluble epoxide hydrolase in cell free system 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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