Detailed information for compound 1595886

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.799 | Formula: C16H18ClN5O2
  • H donors: 1 H acceptors: 3 LogP: 2.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CCNc1nc2c(n1C)c(=O)n(c(=O)n2C)C
  • InChi: 1S/C16H18ClN5O2/c1-20-12-13(21(2)16(24)22(3)14(12)23)19-15(20)18-8-7-10-5-4-6-11(17)9-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)
  • InChiKey: NXZYONBCKDRFGU-UHFFFAOYSA-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 monoamine oxidase A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi amine oxidase, flavin-containing family protein monoamine oxidase A 527 aa 474 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0831 0.2178 0.975
Brugia malayi Calcitonin receptor-like protein seb-1 0.0705 0.1595 0.1502
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0843 0.2231 0.278
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.2068 0.7878 1
Entamoeba histolytica protein kinase, putative 0.0472 0.0522 0.0301
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.2528 1 1
Entamoeba histolytica p21-activated kinase 0.0843 0.2231 1
Echinococcus multilocularis PAK box P21 Rho binding 0.0472 0.0522 0.0071
Brugia malayi latrophilin 2 splice variant baaae 0.0482 0.0567 0.0463
Loa Loa (eye worm) hypothetical protein 0.0705 0.1595 0.1502
Entamoeba histolytica protein kinase, putative 0.0472 0.0522 0.0301
Trypanosoma cruzi p21-activated kinase 3, putative 0.0382 0.0109 0.5
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0843 0.2231 0.2378
Schistosoma mansoni protein kinase 0.0843 0.2231 1
Loa Loa (eye worm) hypothetical protein 0.0831 0.2178 0.2092
Brugia malayi P21-Rho-binding domain containing protein 0.046 0.0469 0.0364
Brugia malayi WH1 domain containing protein 0.046 0.0469 0.0364
Loa Loa (eye worm) hypothetical protein 0.0482 0.0567 0.0463
Schistosoma mansoni wiskott-aldrich syndrome protein 0.046 0.0469 0.1697
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0843 0.2231 0.2378
Brugia malayi P21-Rho-binding domain containing protein 0.046 0.0469 0.0364
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0843 0.2231 0.278
Schistosoma mansoni hypothetical protein 0.046 0.0469 0.1697
Trichomonas vaginalis STE family protein kinase 0.0843 0.2231 1
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0843 0.2231 0.278
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.2068 0.7878 1
Giardia lamblia Kinase, STE STE20 0.0843 0.2231 0.5
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0382 0.0109 0.5
Trichomonas vaginalis STE family protein kinase 0.0843 0.2231 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0705 0.1595 0.1502
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.046 0.0469 0.0528
Brugia malayi Protein kinase domain 0.0843 0.2231 0.2145
Schistosoma mansoni hypothetical protein 0.046 0.0469 0.1697
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 0 0.5
Entamoeba histolytica protein kinase, putative 0.0843 0.2231 1
Schistosoma mansoni hypothetical protein 0.046 0.0469 0.1697
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 0 0.5
Trichomonas vaginalis STE family protein kinase 0.0843 0.2231 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0705 0.1595 0.1502
Schistosoma mansoni tyrosine kinase 0.046 0.0469 0.1697
Schistosoma mansoni protein kinase 0.0843 0.2231 1
Echinococcus granulosus PAK box P21 Rho binding 0.046 0.0469 0.0528
Schistosoma mansoni hypothetical protein 0.0482 0.0567 0.216
Schistosoma mansoni protein kinase 0.046 0.0469 0.1697
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.046 0.0469 0.0528
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0843 0.2231 0.2378
Entamoeba histolytica protein kinase, putative 0.0472 0.0522 0.0301
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.046 0.0469 0.0364
Schistosoma mansoni protein kinase 0.0472 0.0522 0.1946
Trichomonas vaginalis STE family protein kinase 0.0843 0.2231 1
Schistosoma mansoni serine/threonine protein kinase 0.046 0.0469 0.1697
Trichomonas vaginalis STE family protein kinase 0.0472 0.0522 0.1946

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.78 uM Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay ChEMBL. 22055712
IC50 (binding) = 24.4 uM Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay ChEMBL. 22055712
Inhibition (binding) Reversible Inhibition of human recombinant MAOA using kynuramine as substrate at 2 times IC50 up to 60 mins ChEMBL. 22055712
Inhibition (binding) Inhibition of human recombinant MAOA using kynuramine as substrate at 11.56 uM after 60 mins by fluorescence assay ChEMBL. 22055712
TDI (binding) Time dependent inhibition of human recombinant MAOA using kynuramine as substrate at 11.56 uM by fluorescence assay ChEMBL. 22055712

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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