Detailed information for compound 1591957

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.389 | Formula: C19H21N3O2
  • H donors: 0 H acceptors: 2 LogP: 2.7 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCO[C@H]([C@H](c1ccccc1)Cn1nncc1)c1ccccc1
  • InChi: 1S/C19H21N3O2/c1-23-15-24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14-15H2,1H3/t18-,19-/m0/s1
  • InChiKey: UGGLYQWQTKDJNR-OALUTQOASA-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 19, subfamily A, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0175 0.1923 0.4989
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0242 0.0001
Toxoplasma gondii TIM10 family protein, putative 0.0049 0.039 1
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.0042 0.03 0.5875
Echinococcus granulosus Niemann Pick C1 protein 0.0102 0.1029 0.4899
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0238 0.2686 1
Onchocerca volvulus 0.0037 0.0242 0.0439
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0088 0.3025
Onchocerca volvulus 0.0037 0.0242 0.0439
Echinococcus granulosus geminin 0.0175 0.1923 1
Entamoeba histolytica hypothetical protein 0.0037 0.0242 0.1641
Schistosoma mansoni patched 1 0.0044 0.0321 0.0234
Mycobacterium ulcerans hypothetical protein 0.0024 0.0088 0.3025
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.0042 0.03 0.7599
Mycobacterium ulcerans putative regulatory protein 0.0039 0.0262 1
Leishmania major delta-12 fatty acid desaturase 0.0031 0.017 0.0235
Brugia malayi beta-lactamase family protein 0.0037 0.0242 0.0441
Entamoeba histolytica hypothetical protein 0.0037 0.0242 0.1641
Mycobacterium tuberculosis Conserved protein 0.0037 0.0242 0.0903
Leishmania major hypothetical protein, conserved 0.0037 0.0242 0.0441
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0242 0.0001
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0012 0.0045
Mycobacterium ulcerans lipase LipD 0.0037 0.0242 0.9231
Loa Loa (eye worm) hypothetical protein 0.0024 0.0088 0.021
Trypanosoma brucei fatty acid desaturase, putative 0.0032 0.0182 0.1669
Loa Loa (eye worm) hypothetical protein 0.0176 0.1931 0.5351
Trypanosoma cruzi fatty acid desaturase, putative 0.0032 0.0182 0.1669
Echinococcus granulosus sterol regulatory element binding protein 0.0044 0.0321 0.0861
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0031 0.017 0.0634
Brugia malayi Niemann-Pick C1 protein precursor 0.0102 0.1029 0.2681
Echinococcus granulosus Niemann Pick C1 protein 0.0145 0.1561 0.7935
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0032 0.0182 0.1669
Mycobacterium tuberculosis Conserved protein 0.0037 0.0242 0.0903
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0088 0.0326
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0088 0.3025
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0031 0.017 0.0235
Mycobacterium ulcerans electron transfer protein FdxB 0.0031 0.017 0.6333
Entamoeba histolytica hypothetical protein 0.0037 0.0242 0.1641
Brugia malayi bHLH-PAS transcription factor 0.0039 0.0262 0.0496
Leishmania major stearic acid desaturase, putative 0.0032 0.0182 0.0269
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0032 0.0182 0.1669
Loa Loa (eye worm) hypothetical protein 0.0024 0.0088 0.021
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0042 0.03 0.0603
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0031 0.017 0.6333
Toxoplasma gondii ABC1 family protein 0.0037 0.0242 0.3284
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0242 0.9231
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0242 0.0411
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.0042 0.03 0.0132
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0242 1
Loa Loa (eye worm) FAT-3 protein 0.0312 0.3599 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0044 0.0321 0.0154
Loa Loa (eye worm) beta-lactamase 0.0037 0.0242 0.0642
Loa Loa (eye worm) hypothetical protein 0.0312 0.3599 1
Schistosoma mansoni hypothetical protein 0.0042 0.03 0.017
Schistosoma mansoni fatty acid desaturase 0.0313 0.3611 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0031 0.017 0.6333
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0088 0.3025
Mycobacterium tuberculosis Conserved protein 0.0037 0.0242 0.0903
Loa Loa (eye worm) hypothetical protein 0.0102 0.1029 0.2835
Echinococcus multilocularis expressed conserved protein 0.0096 0.0954 0.0797
Echinococcus granulosus expressed conserved protein 0.0096 0.0954 0.447
Entamoeba histolytica hypothetical protein 0.0037 0.0242 0.1641
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0044 0.0321 0.0861
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0242 0.0441
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0242 0.0903
Echinococcus granulosus Protein patched homolog 1 0.0044 0.0321 0.0861
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0242 0.0903
Brugia malayi hypoxia-induced factor 1 0.0162 0.1765 0.4778
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0031 0.017 0.6333
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0242 0.0642
Echinococcus multilocularis Niemann Pick C1 protein 0.0102 0.1029 0.0874
Echinococcus granulosus expressed protein 0.0049 0.039 0.1256
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0242 0.0903
Schistosoma mansoni hypothetical protein 0.0042 0.0302 0.0178
Onchocerca volvulus 0.0031 0.017 0.0234
Leishmania major fatty acid desaturase, putative 0.0031 0.017 0.0235
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.0042 0.03 0.7599
Onchocerca volvulus 0.0031 0.017 0.0234
Mycobacterium ulcerans hypothetical protein 0.0032 0.0182 0.6816
Mycobacterium leprae Probable lipase LipE 0.0037 0.0242 1
Schistosoma mansoni hypothetical protein 0.0042 0.0302 0.0178
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0088 0.3025
Brugia malayi hypothetical protein 0.0037 0.0242 0.044
Echinococcus multilocularis expressed protein 0.0049 0.039 0.0224
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0031 0.017 0.0235
Loa Loa (eye worm) fatty acid desaturase 0.0031 0.017 0.0441
Mycobacterium ulcerans hypothetical protein 0.0037 0.0242 0.9231
Toxoplasma gondii mitochondrial import inner membrane translocase subunit TIM10, putative 0.0049 0.039 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0242 0.0903
Schistosoma mansoni aryl hydrocarbon receptor 0.0052 0.0428 0.0551
Brugia malayi Fatty acid desaturase family protein 0.0031 0.017 0.0235
Onchocerca volvulus 0.0313 0.3611 1
Loa Loa (eye worm) transport to inner mitochondrial membrane family member 0.0049 0.039 0.1054
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0321 1
Onchocerca volvulus 0.0037 0.0242 0.0439
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0012 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0242 0.0642
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM10, putative 0.0049 0.039 1
Mycobacterium tuberculosis Probable conserved membrane protein 0.0032 0.0182 0.0679
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0031 0.017 0.0235
Schistosoma mansoni hypothetical protein 0.0042 0.0302 0.0178
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0031 0.017 0.0235
Brugia malayi Delta5 fatty acid desaturase 0.0312 0.3599 1
Brugia malayi hypothetical protein 0.0176 0.1931 0.5251
Echinococcus multilocularis Niemann Pick C1 protein 0.0145 0.1561 0.1415
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0088 0.3025
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0088 0.0326
Echinococcus multilocularis protein dispatched 1 0.005 0.0396 0.023
Leishmania major fatty acid desaturase, putative 0.0031 0.017 0.0235
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0031 0.017 0.6333
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0242 0.0903
Loa Loa (eye worm) hypothetical protein 0.0024 0.0088 0.021
Echinococcus granulosus single minded 2 0.0039 0.0262 0.0522
Loa Loa (eye worm) hypothetical protein 0.0037 0.0242 0.0642
Mycobacterium ulcerans beta-lactamase 0.0037 0.0242 0.9231
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0103 0.1048 0.2392
Loa Loa (eye worm) hypothetical protein 0.0053 0.0441 0.1195
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0042 0.03 0.0603
Brugia malayi CHE-14 protein 0.0044 0.0321 0.0665
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0031 0.017 0.0634
Schistosoma mansoni hypothetical protein 0.0042 0.0302 0.0178
Echinococcus multilocularis geminin 0.0175 0.1923 0.1783
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0242 0.0903
Brugia malayi hypothetical protein 0.0038 0.025 0.0462
Loa Loa (eye worm) hypothetical protein 0.0037 0.0242 0.0642
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0102 0.1029 1
Schistosoma mansoni single-minded 0.0052 0.0428 0.0551
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0242 0.0903
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0242 0.0413
Brugia malayi Fatty acid desaturase family protein 0.0031 0.017 0.0235
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0242 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0242 0.0642
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0242 0.9231
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0242 1
Mycobacterium ulcerans hypothetical protein 0.0031 0.017 0.6333
Schistosoma mansoni mitochondrial import inner membrane translocase subunit tim10 0.0049 0.039 0.044
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0088 0.3025
Loa Loa (eye worm) hypothetical protein 0.0281 0.3218 0.8937
Loa Loa (eye worm) hypothetical protein 0.0042 0.03 0.0801
Brugia malayi hypothetical protein 0.0038 0.025 0.0462
Leishmania major delta-6 fatty acid desaturase 0.0032 0.0182 0.0269
Onchocerca volvulus 0.0039 0.0262 0.0494
Leishmania major delta-5 fatty acid desaturase 0.0312 0.3599 1
Leishmania major delta-4 fatty acid desaturase 0.0031 0.017 0.0235
Loa Loa (eye worm) fatty acid desaturase 0.0031 0.017 0.0441
Schistosoma mansoni hypothetical protein 0.0175 0.1923 0.4989
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0088 0.3025
Echinococcus multilocularis protein patched 0.0044 0.0321 0.0154
Brugia malayi Mitochondrial import inner membrane translocase subunit TIM10 0.0049 0.039 0.0862
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM10, putative 0.0049 0.039 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0242 0.0642
Brugia malayi beta-lactamase 0.0037 0.0242 0.0441
Brugia malayi beta-lactamase family protein 0.0037 0.0242 0.0441
Loa Loa (eye worm) hypothetical protein 0.0044 0.0321 0.0861
Brugia malayi PAS domain containing protein 0.0052 0.0428 0.0968
Loa Loa (eye worm) hypothetical protein 0.0037 0.0242 0.0642
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0242 1
Leishmania major fatty-acid desaturase, putative 0.0032 0.0182 0.0269
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0242 0.6091
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0242 0.0074
Loa Loa (eye worm) hypoxia-induced factor 1 0.0162 0.1765 0.4888
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0042 0.03 0.0603
Echinococcus multilocularis transfer RNA-Lys 0.0039 0.0262 0.0093
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0242 0.0073

Activities

Activity type Activity value Assay description Source Reference
Ki (ADMET) = 2.95 Inhibition of CYP2D6 ChEMBL. 22079757
Ki (binding) = 6.1 Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay ChEMBL. 22079757
Ki (binding) = 0.79 uM Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay ChEMBL. 22079757

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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