Detailed information for compound 995165

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.436 | Formula: C22H23N3O3
  • H donors: 1 H acceptors: 3 LogP: 2.28 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC2(CC1)CC(=O)c1c(O2)cccn1)N[C@H]1C[C@@H]1c1ccccc1
  • InChi: 1S/C22H23N3O3/c26-18-14-22(28-19-7-4-10-23-20(18)19)8-11-25(12-9-22)21(27)24-17-13-16(17)15-5-2-1-3-6-15/h1-7,10,16-17H,8-9,11-14H2,(H,24,27)/t16-,17+/m1/s1
  • InChiKey: OORIVESIQGRNJV-SJORKVTESA-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 cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens epoxide hydrolase 2, cytoplasmic Starlite/ChEMBL References
Homo sapiens sodium channel, voltage-gated, type V, alpha subunit Starlite/ChEMBL References
Rattus norvegicus Epoxide hydrolase 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) Get druggable targets OG5_129061 All targets in OG5_129061
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans epoxide hydrolase EphA Get druggable targets OG5_129061 All targets in OG5_129061
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae POSSIBLE EPOXIDE HYDROLASE EPHE (EPOXIDE HYDRATASE) (ARENE-OXIDE HYDRATASE) 0.0011 0.0007 0.5
Brugia malayi Cytochrome P450 family protein 0.0019 0.0222 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0222 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0222 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0007 0.0302
Schistosoma mansoni family S33 non-peptidase homologue (S33 family) 0.0011 0.0007 0.5
Giardia lamblia Kinase, NEK 0.034 0.8586 1
Trypanosoma brucei cytochrome P450, putative 0.0019 0.0222 1
Plasmodium vivax NIMA-related protein kinase (Pfnek-1), putative 0.034 0.8586 1
Onchocerca volvulus Epoxide hydrolase 1 homolog 0.0011 0.0007 0.5
Entamoeba histolytica alpha/beta hydrolase fold protein, putative 0.0011 0.0007 0.5
Mycobacterium leprae POSSIBLE SECRETED PROTEASE 0.0011 0.0007 0.5
Giardia lamblia Kinase, NEK 0.034 0.8586 1
Entamoeba histolytica alpha/beta hydrolase domain protein, putative 0.0011 0.0007 0.5
Echinococcus granulosus sodium channel protein 0.0045 0.0904 1
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0222 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0045 0.0904 1
Plasmodium falciparum NIMA related kinase 1 0.034 0.8586 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.0222 0.0216
Trichomonas vaginalis STE family protein kinase 0.034 0.8586 1
Onchocerca volvulus Lipase homolog 0.0011 0.0007 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0007 0.0302
Mycobacterium leprae Possible short-chain dehydrogenase EphD 0.0011 0.0007 0.5
Toxoplasma gondii NIMA-related protein kinase NIMA1 0.034 0.8586 1
Schistosoma mansoni hydrolase 0.0011 0.0007 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0222 1
Trichomonas vaginalis AGC family protein kinase 0.034 0.8586 1
Loa Loa (eye worm) ab-hydrolase associated lipase region family protein 0.0011 0.0007 0.0302
Mycobacterium leprae Probable exported protease 0.0011 0.0007 0.5
Loa Loa (eye worm) abhydrolase domain-containing protein 2 0.0011 0.0007 0.0302
Echinococcus multilocularis sodium channel protein 0.0045 0.0904 1
Mycobacterium leprae Probable exported protease 0.0011 0.0007 0.5
Mycobacterium leprae Probable homoserine o-acetyltransferase MetA 0.0011 0.0007 0.5
Brugia malayi Cytochrome P450 family protein 0.0019 0.0222 1
Onchocerca volvulus Lipase homolog 0.0011 0.0007 0.5
Entamoeba histolytica hypothetical protein 0.0011 0.0007 0.5
Giardia lamblia Kinase, NEK 0.034 0.8586 1
Mycobacterium ulcerans epoxide hydrolase EphA 0.0395 1 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0045 0.0904 1
Loa Loa (eye worm) hydrolase 0.0011 0.0007 0.0302
Leishmania major cytochrome p450-like protein 0.0019 0.0222 0.2405
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0222 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 nM Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production ChEMBL. 19481932
IC50 (binding) = 8 nM Inhibition of human soluble epoxide hydrolase ChEMBL. 19481932
IC50 (binding) = 20 nM Inhibition of rat soluble epoxide hydrolase ChEMBL. 19481932
IC50 (ADMET) > 10 uM Inhibition of CYP2D6 ChEMBL. 19481932
IC50 (ADMET) > 10 uM Inhibition of CYP3A4 ChEMBL. 19481932
IC50 (binding) > 10 uM Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5 ChEMBL. 19481932
IC50 (binding) > 30 uM Activity at Cav 1.2 channel ChEMBL. 19481932
IC50 (binding) > 100 uM Inhibition of human microsomal epoxide hydrolase ChEMBL. 19481932

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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