Detailed information for compound 1730091

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.617 | Formula: C21H29N5O2S2
  • H donors: 0 H acceptors: 3 LogP: 3.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)Cn1nnc(c1)CSC(=S)N1CCN(CC1)C(=O)OC(C)(C)C
  • InChi: 1S/C21H29N5O2S2/c1-16-5-7-17(8-6-16)13-26-14-18(22-23-26)15-30-20(29)25-11-9-24(10-12-25)19(27)28-21(2,3)4/h5-8,14H,9-13,15H2,1-4H3
  • InChiKey: IVYXCBVBLKBRMT-UHFFFAOYSA-N  

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 lysine (K)-specific demethylase 1A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Lysine-specific histone demethylase 1, putative Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Echinococcus granulosus lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma mansoni Lysine-specific histone demethylase 1 Get druggable targets OG5_130448 All targets in OG5_130448
Onchocerca volvulus Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma japonicum ko:K00540 amine oxidase (flavin containing) domain 2 [EC:1.-.-.-], putative Get druggable targets OG5_130448 All targets in OG5_130448
Echinococcus multilocularis lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
Brugia malayi SWIRM domain containing protein Get druggable targets OG5_130448 All targets in OG5_130448

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) hypothetical protein 0.0083 0.8938 0.8938
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0083 0.8938 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.8938 0.8938
Echinococcus granulosus lysine specific histone demethylase 1A 0.0083 0.8938 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0083 0.8938 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Toxicity in BALB/C nude mouse xenografted with human MGC803 cells assessed as body weight loss at 20 mg/kg, iv after 21 days ChEMBL. 24131029
IC50 (functional) = 1.13 uM Cytotoxicity against human HGC27 cells overexpressing LSD1 by MTT assay ChEMBL. 24131029
IC50 (binding) = 2.1 uM Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay ChEMBL. 24131029
IC50 (functional) = 17.25 uM Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs by MTT assay ChEMBL. 23353743
IC50 (binding) = 36.6 uM Inhibition of recombinant LSD2 (22 to 822 aa) (unknown origin) expressed in Escherichia coli BL21(DE) by fluorescence assay ChEMBL. 24131029
IC50 (binding) > 1250 uM Inhibition of MAO-B (unknown origin) by fluorescence assay ChEMBL. 24131029
IC50 (binding) > 1250 uM Inhibition of MAO-A (unknown origin) by fluorescence assay ChEMBL. 24131029
Inhibition (binding) Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate at 0.5 to 12.5 uM after 60 mins ChEMBL. 24131029
Inhibition (binding) Competitive inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) after 24 hrs by dialysis assay in presence of FAD ChEMBL. 24131029
Inhibition (binding) Inhibition of LSD1 in human MGC803 cells using H3K4 as substrate assessed as H3K4me1 expression level after 48 hrs by Western blotting analysis ChEMBL. 24131029
Kd (binding) = 0.35 uM Binding affinity to human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) by microscale thermophoresis assay ChEMBL. 24131029
TGI (functional) = 68.5 % Antitumor activity against human MGC803 cells xenografted in BALB/C nude mouse assessed as inhibition of tumor growth at 20 mg/kg, iv after 21 days ChEMBL. 24131029

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23353743

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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