Detailed information for compound 1596014

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-RBUKOAKNSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) Inhibition of CYP3A4 at 10 uM ChEMBL. 22079757
Ki (binding) = 7.1 Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay ChEMBL. 22079757
Ki (binding) = 0.08 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.