Detailed information for compound 1310980

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.447 | Formula: C21H25FN4O3
  • H donors: 2 H acceptors: 3 LogP: 1.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCCOc1cccnc1
  • InChi: 1S/C21H25FN4O3/c22-17-5-1-4-16(12-17)15-26-10-9-25-21(28)19(26)13-20(27)24-8-3-11-29-18-6-2-7-23-14-18/h1-2,4-7,12,14,19H,3,8-11,13,15H2,(H,24,27)(H,25,28)
  • InChiKey: MYCGCGVLFXCRQG-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 lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2177 0.5343
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2625 0.2625
Echinococcus granulosus tar DNA binding protein 0.0061 0.2625 0.2033
Brugia malayi PHD-finger family protein 0.0035 0.0743 0.1147
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.3427 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.1273 0.1273
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2177 0.1549
Schistosoma mansoni metabotropic glutamate receptor 0.0043 0.1277 0.1277
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.6478 0.6195
Loa Loa (eye worm) hypothetical protein 0.0063 0.2712 0.7336
Brugia malayi jmjC domain containing protein 0.0115 0.6478 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0043 0.1277 0.0577
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0743 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2177 0.2177
Brugia malayi Bromodomain containing protein 0.0035 0.0743 0.1147
Schistosoma mansoni hypothetical protein 0.0165 1 1
Giardia lamblia PHD finger protein 15 0.0035 0.0743 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.2625 0.7013
Schistosoma mansoni jumonji domain containing protein 0.0092 0.4781 0.4781
Brugia malayi TAR-binding protein 0.0061 0.2625 0.4053
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0063 0.2712 0.2127
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2177 0.1549
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2177 0.3361
Brugia malayi jmjC domain containing protein 0.0043 0.1273 0.1966
Loa Loa (eye worm) RNA binding protein 0.0061 0.2625 0.7013
Loa Loa (eye worm) hypothetical protein 0.006 0.2544 0.6709
Plasmodium falciparum phd finger protein, putative 0.0035 0.0743 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.1273 0.0573
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0743 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2625 0.2625
Echinococcus granulosus metabotropic glutamate receptor 5 0.0063 0.2712 0.2127
Echinococcus multilocularis geminin 0.0165 1 1
Loa Loa (eye worm) glutamate receptor 0.0051 0.1869 0.4196
Schistosoma mansoni hypothetical protein 0.0035 0.0743 0.0743
Schistosoma mansoni hypothetical protein 0.0165 1 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.173 0.1066
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0743 0.0743
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2625 0.2625
Loa Loa (eye worm) TAR-binding protein 0.0061 0.2625 0.7013
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2177 0.2177
Brugia malayi RNA binding protein 0.0061 0.2625 0.4053
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.1273 0.1976
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0046 0.1526 0.2356
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.1273 0.0573
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.1273 0.1273
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2177 0.1549
Onchocerca volvulus Alhambra homolog 0.0035 0.0743 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0743 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0058 0.2369 0.2369
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.2625 0.4053
Echinococcus multilocularis tar DNA binding protein 0.0061 0.2625 0.2033
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2625 0.2625
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0043 0.1277 0.0577
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2177 0.2177
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2625 0.2625
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.6478 0.6195
Brugia malayi Metabotropic glutamate receptor precursor. 0.0051 0.1869 0.2886
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.173 0.1066
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2177 0.1549

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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