Detailed information for compound 1529004

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.34 | Formula: C16H19N3O4
  • H donors: 1 H acceptors: 3 LogP: 0.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
  • InChi: 1S/C16H19N3O4/c1-11-8-19(16(22)17-15(11)21)10-14(20)18(2)9-12-5-4-6-13(7-12)23-3/h4-8H,9-10H2,1-3H3,(H,17,21,22)
  • InChiKey: SEHNXXMAXYMZQA-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 geminin, DNA replication inhibitor Starlite/ChEMBL No 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tyrosine kinase 0.026 0.3632 0.5806
Loa Loa (eye worm) hypothetical protein 0.0092 0.0703 0.1089
Echinococcus granulosus twitchin 0.0066 0.0233 0.0233
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0054 0.004 0.0064
Echinococcus granulosus tyrosine protein kinase Fyn 0.007 0.0314 0.0314
Schistosoma mansoni plexin 0.0207 0.2716 0.4342
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0054 0.004 0.004
Schistosoma mansoni nephrin 0.007 0.0318 0.0508
Echinococcus granulosus neuroglian 0.0066 0.0233 0.0233
Echinococcus granulosus insulin receptor 0.0267 0.3754 0.3754
Loa Loa (eye worm) hypothetical protein 0.0128 0.1334 0.2067
Echinococcus granulosus plexin a4 0.0248 0.3425 0.3425
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0131 0.1379 0.1379
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.026 0.3632 0.3632
Echinococcus multilocularis hyperpolarization activated cyclic 0.0054 0.004 0.0064
Echinococcus granulosus hyperpolarization activated cyclic 0.0054 0.004 0.004
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0131 0.1379 0.2205
Echinococcus multilocularis tyrosine protein kinase HCK 0.0056 0.006 0.0095
Schistosoma mansoni tyrosine kinase 0.007 0.0314 0.0502
Brugia malayi Tyrosine-protein kinase abl-1 0.0138 0.1508 0.2289
Echinococcus multilocularis 0.0119 0.1166 0.1865
Echinococcus multilocularis roundabout 2 0.0078 0.0448 0.0716
Loa Loa (eye worm) hypothetical protein 0.0092 0.0703 0.1089
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0063 0.0188 0.0301
Echinococcus multilocularis semaphorin 5B 0.0092 0.0703 0.1123
Schistosoma mansoni voltage-gated potassium channel 0.0301 0.4351 0.6954
Brugia malayi Fibronectin type III domain containing protein 0.0057 0.0085 0.0069
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0275 0.3908 0.6056
Loa Loa (eye worm) TK protein kinase 0.0144 0.1613 0.25
Schistosoma mansoni cell adhesion molecule 0.0064 0.0214 0.0343
Schistosoma mansoni tyrosine kinase 0.041 0.6256 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.007 0.0314 0.0502
Loa Loa (eye worm) TK protein kinase 0.0056 0.006 0.0092
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.007 0.0314 0.0314
Loa Loa (eye worm) sema domain-containing protein 0.0092 0.0703 0.1089
Echinococcus multilocularis tyrosine protein kinase Abl 0.0124 0.1259 0.2012
Schistosoma mansoni tyrosine kinase 0.0236 0.3213 0.5136
Loa Loa (eye worm) TK/INSR protein kinase 0.0267 0.3754 0.5819
Echinococcus granulosus tyrosine protein kinase Fyn 0.007 0.0314 0.0314
Schistosoma mansoni tyrosine kinase 0.0236 0.3213 0.5136
Schistosoma mansoni voltage-gated potassium channel 0.008 0.0483 0.0772
Echinococcus granulosus fibroblast growth factor receptor 4 0.0131 0.1379 0.1379
Echinococcus granulosus semaphorin 1A 0.0092 0.0703 0.0703
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0054 0.004 0.0062
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0255 0.3555 0.5683
Echinococcus multilocularis tyrosine protein kinase Fyn 0.007 0.0314 0.0502
Loa Loa (eye worm) SRC-1 0.007 0.0314 0.0487
Echinococcus granulosus geminin 0.0205 0.2668 0.2668
Echinococcus granulosus potassium voltage gated channel subfamily H 0.008 0.0483 0.0483
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0063 0.0188 0.0188
Schistosoma mansoni vesicular amine transporter 0.007 0.0317 0.0507
Echinococcus granulosus voltage gated potassium channel 0.008 0.0483 0.0483
Echinococcus granulosus tyrosine protein kinase Src64B 0.007 0.0314 0.0314
Echinococcus multilocularis tyrosine protein kinase Src42A 0.007 0.0314 0.0502
Loa Loa (eye worm) hypothetical protein 0.006 0.013 0.0201
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0054 0.004 0.004
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.006 0.013 0.013
Loa Loa (eye worm) TK protein kinase 0.0063 0.0188 0.0292
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.008 0.0483 0.0772
Schistosoma mansoni tyrosine kinase 0.007 0.0314 0.0502
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0275 0.3908 0.6032
Brugia malayi ephrin receptor 1 precursor 0.0084 0.0565 0.0818
Schistosoma mansoni voltage-gated potassium channel 0.008 0.0483 0.0772
Loa Loa (eye worm) hypothetical protein 0.011 0.1005 0.1557
Schistosoma mansoni tyrosine kinase 0.0267 0.3754 0.6002
Schistosoma mansoni semaphorin 5-related 0.0092 0.0703 0.1123
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.007 0.0314 0.0502
Echinococcus granulosus tyrosine protein kinase Blk 0.0063 0.0188 0.0188
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0257 0.359 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0483 0.0749
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0271 0.3839 0.6137
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0054 0.004 0.0062
Schistosoma mansoni hypothetical protein 0.0092 0.0703 0.1123
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.007 0.0314 0.0314
Onchocerca volvulus 0.0128 0.1334 0.1278
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0271 0.3839 0.3839
Loa Loa (eye worm) plexin A 0.0248 0.3425 0.5308
Loa Loa (eye worm) hypothetical protein 0.0092 0.0703 0.1089
Schistosoma mansoni tyrosine kinase 0.0236 0.3213 0.5136
Schistosoma mansoni ephrin receptor 0.0152 0.1753 0.2802
Entamoeba histolytica tyrosin kinase, putative 0.0064 0.0214 1
Schistosoma mansoni hypothetical protein 0.0205 0.2668 0.4266
Brugia malayi Protein kinase domain containing protein 0.0267 0.3754 0.5793
Echinococcus multilocularis neuroglian 0.0066 0.0233 0.0373
Echinococcus multilocularis tyrosine protein kinase Srms 0.0063 0.0188 0.0301
Echinococcus granulosus ephrin type A receptor 4 A 0.0166 0.2 0.2
Echinococcus granulosus tyrosine kinase 0.0063 0.0188 0.0188
Brugia malayi SRC-1 0.007 0.0314 0.0427
Loa Loa (eye worm) TK/EGFR protein kinase 0.041 0.6256 0.9696
Echinococcus granulosus hyperpolarization activated cyclic 0.0054 0.004 0.004
Brugia malayi Tyrosine-protein kinase abl-1 0.0124 0.1259 0.1901
Echinococcus multilocularis epidermal growth factor receptor 0.041 0.6256 1
Onchocerca volvulus Tyrosine kinase homolog 0.0374 0.5642 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0363 0.0563
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0054 0.004 0.0064
Echinococcus multilocularis tyrosine protein kinase Fgr 0.007 0.0314 0.0502
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0275 0.3908 0.6246
Echinococcus granulosus tyrosine protein kinase Fyn 0.007 0.0314 0.0314
Schistosoma mansoni plexin 0.0115 0.11 0.1758
Loa Loa (eye worm) hypothetical protein 0.0057 0.0085 0.0131
Schistosoma mansoni hypothetical protein 0.0092 0.0703 0.1123
Echinococcus granulosus roundabout 2 0.0078 0.0448 0.0448
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0054 0.004 0.0064
Brugia malayi Immunoglobulin I-set domain containing protein 0.0057 0.0085 0.0069
Echinococcus granulosus tyrosine protein kinase Src42A 0.007 0.0314 0.0314
Loa Loa (eye worm) hypothetical protein 0.0057 0.0085 0.0131
Echinococcus multilocularis hyperpolarization activated cyclic 0.0054 0.004 0.0064
Loa Loa (eye worm) hypothetical protein 0.0092 0.0703 0.1089
Entamoeba histolytica protein kinase domain containing protein 0.0064 0.0214 1
Brugia malayi Plexin repeat family protein 0.0207 0.2716 0.4174
Echinococcus multilocularis plexin a4 0.0248 0.3425 0.5474
Brugia malayi hypothetical protein 0.0092 0.0703 0.1034
Echinococcus granulosus semaphorin 5B 0.0092 0.0703 0.0703
Loa Loa (eye worm) sema domain-containing protein 0.0092 0.0703 0.1089
Brugia malayi Immunoglobulin I-set domain containing protein 0.0421 0.6452 1
Schistosoma mansoni hypothetical protein 0.0115 0.11 0.1758
Brugia malayi hypothetical protein 0.0092 0.0703 0.1034
Brugia malayi Immunoglobulin I-set domain containing protein 0.0144 0.1613 0.2453
Echinococcus granulosus tyrosine protein kinase ABL1 0.0255 0.3555 0.3555
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0275 0.3908 0.3908
Echinococcus multilocularis insulin receptor 0.0267 0.3754 0.6002
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.004 0.0064
Echinococcus multilocularis hypothetical protein 0.0092 0.0703 0.1123
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0054 0.004 0.0064
Loa Loa (eye worm) TK/ABL protein kinase 0.0255 0.3555 0.551
Loa Loa (eye worm) hypothetical protein 0.0057 0.0085 0.0131
Brugia malayi protein-tyrosine kinase 0.0063 0.0188 0.0231
Echinococcus granulosus epidermal growth factor receptor 0.041 0.6256 0.6256
Loa Loa (eye worm) hypothetical protein 0.0054 0.004 0.0062
Brugia malayi plexin A 0.0248 0.3425 0.5278
Loa Loa (eye worm) hypothetical protein 0.0239 0.3271 0.5069
Loa Loa (eye worm) hypothetical protein 0.0078 0.0443 0.0687
Onchocerca volvulus 0.0207 0.2716 0.4077
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0054 0.004 0.0064
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0054 0.004 0.0064
Loa Loa (eye worm) hypothetical protein 0.0073 0.0363 0.0563
Schistosoma mansoni tyrosine kinase 0.0267 0.3754 0.6002
Echinococcus multilocularis epidermal growth factor receptor 0.026 0.3632 0.5806
Onchocerca volvulus 0.0337 0.4989 0.8679
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0054 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0065 0.023 0.0356
Brugia malayi hypothetical protein 0.0057 0.0085 0.0069
Echinococcus granulosus tyrosine protein kinase Lyn 0.007 0.0314 0.0314
Echinococcus multilocularis voltage gated potassium channel 0.008 0.0483 0.0772
Schistosoma mansoni tyrosine kinase 0.026 0.3632 0.5806
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0054 0.004 0.004
Brugia malayi Sema domain containing protein 0.0092 0.0703 0.1034
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.007 0.0314 0.0502
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0054 0.004 0.0064
Echinococcus multilocularis tyrosine protein kinase Src64B 0.007 0.0314 0.0502
Schistosoma mansoni voltage-gated potassium channel 0.0301 0.4351 0.6954
Echinococcus multilocularis ephrin type A receptor 4 A 0.0166 0.2 0.3197
Schistosoma mansoni tyrosine kinase 0.0131 0.1379 0.2205
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.007 0.0314 0.0502
Echinococcus granulosus epidermal growth factor receptor 0.026 0.3632 0.3632
Loa Loa (eye worm) hypothetical protein 0.0092 0.0703 0.1089
Loa Loa (eye worm) hypothetical protein 0.0092 0.0703 0.1089
Loa Loa (eye worm) hypothetical protein 0.0207 0.2716 0.421
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0257 0.359 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0063 0.0188 0.0301
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.008 0.0483 0.0691
Echinococcus granulosus tyrosine protein kinase HCK 0.0056 0.006 0.006
Echinococcus multilocularis geminin 0.0205 0.2668 0.4266
Brugia malayi Furin-like cysteine rich region family protein 0.041 0.6256 0.9694
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0131 0.1379 0.2205
Schistosoma mansoni hypothetical protein 0.0205 0.2668 0.4266
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0054 0.004 0.0064
Schistosoma mansoni tyrosine kinase 0.0248 0.3426 0.5477
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0421 0.6452 1
Brugia malayi Protein kinase domain containing protein 0.0101 0.0862 0.1282
Loa Loa (eye worm) hypothetical protein 0.0115 0.11 0.1704
Loa Loa (eye worm) TK/EPH protein kinase 0.0188 0.2369 0.3672
Echinococcus multilocularis tyrosine protein kinase Fyn 0.007 0.0314 0.0502
Brugia malayi Sema domain containing protein 0.0092 0.0703 0.1034

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.3225 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

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

No literature references available for this target.

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