Detailed information for compound 947562

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.437 | Formula: C22H25NO6
  • H donors: 1 H acceptors: 4 LogP: 4.01 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(O)c(c(c1)/C=C/CN1C(=O)C=CC1=O)C(=O)OCC1CCCCC1
  • InChi: 1S/C22H25NO6/c1-28-17-12-16(8-5-11-23-19(25)9-10-20(23)26)21(18(24)13-17)22(27)29-14-15-6-3-2-4-7-15/h5,8-10,12-13,15,24H,2-4,6-7,11,14H2,1H3/b8-5+
  • InChiKey: FFRTZPOZWGTAJA-VMPITWQZSA-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 fms-related tyrosine kinase 3 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible L-asparagine permease AnsP2 (L-asparagine transport protein) 0.0175 0.129 0.5
Loa Loa (eye worm) FKBP5 protein 0.0052 0.0276 0.0276
Loa Loa (eye worm) solute carrier family 12 member 1 0.0175 0.129 0.129
Loa Loa (eye worm) mbt repeat family protein 0.0044 0.0207 0.0207
Mycobacterium tuberculosis Probable GABA permease GabP (4-amino butyrate transport carrier) (GAMA-aminobutyrate permease) 0.0175 0.129 0.5
Loa Loa (eye worm) MBCTL1 0.005 0.0257 0.0257
Leishmania major fk506-binding protein 1-like protein 0.0052 0.0276 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0052 0.0276 0.0276
Brugia malayi Amino acid permease family protein 0.1231 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.129 1
Echinococcus granulosus solute carrier family 12 0.1231 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0052 0.0276 0.1295
Echinococcus granulosus ubiquitin specific protease 41 0.0034 0.0126 0.0126
Schistosoma mansoni solute carrier family 12 electroneutral k-cl cotransporter 0.1231 1 1
Loa Loa (eye worm) hypothetical protein 0.1231 1 1
Schistosoma mansoni hypothetical protein 0.0266 0.2041 0.2041
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0052 0.0276 1
Loa Loa (eye worm) hypothetical protein 0.1056 0.8555 0.8555
Mycobacterium leprae POSSIBLE L-ASPARAGINE PERMEASE ANSP1 (L-ASPARAGINE TRANSPORT PROTEIN) 0.0175 0.129 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0052 0.0276 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0047 0.0231 0.7013
Brugia malayi hypothetical protein 0.0175 0.129 0.129
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0034 0.0126 0.0126
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0045 0.0217 0.0217
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.129 1
Trypanosoma brucei protein kinase, putative 0.0047 0.0231 0.7013
Echinococcus granulosus mitogen activated protein kinase 3 0.0047 0.0231 0.0231
Loa Loa (eye worm) hypothetical protein 0.1056 0.8555 0.8555
Loa Loa (eye worm) amino acid permease 0.1231 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.129 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0047 0.0231 0.7013
Onchocerca volvulus Solute carrier family 12 member 8 homolog 0.0175 0.129 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0052 0.0276 0.0276
Echinococcus multilocularis solute carrier family 12 0.1231 1 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0173 0.1269 0.1269
Schistosoma mansoni sex comb on midleg homolog 0.0044 0.0207 0.0207
Echinococcus multilocularis mitogen activated protein kinase 0.0047 0.0231 0.0231
Schistosoma mansoni immunophilin 0.0045 0.0217 0.0217
Loa Loa (eye worm) hypothetical protein 0.1056 0.8555 0.8555
Echinococcus multilocularis histone acetyltransferase MYST2 0.005 0.0257 0.0257
Onchocerca volvulus Solute carrier family 12 member 9 homolog 0.0175 0.129 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0034 0.0126 0.0126
Brugia malayi mbt repeat family protein 0.0044 0.0207 0.0207
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.005 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.005 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.1056 0.8555 0.8555
Trichomonas vaginalis amino acid permease, putative 0.0175 0.129 1
Loa Loa (eye worm) hypothetical protein 0.1231 1 1
Loa Loa (eye worm) hypothetical protein 0.1056 0.8555 0.8555
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0047 0.0231 0.7013
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0047 0.0231 0.7013
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0047 0.0231 0.7013
Mycobacterium ulcerans D-serine/D-alanine/glycine transporter, CycA 0.0175 0.129 1
Loa Loa (eye worm) hypothetical protein 0.1056 0.8555 0.8555
Loa Loa (eye worm) TK/KIN16 protein kinase 0.002 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0044 0.0207 0.0207
Schistosoma mansoni solute carrier family 12 k-cl cotransporter 0.0175 0.129 0.129
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0052 0.0276 0.0276
Trichomonas vaginalis fk506-binding protein, putative 0.0052 0.0276 0.1295
Loa Loa (eye worm) hypothetical protein 0.0175 0.129 0.129
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0052 0.0276 0.0276
Loa Loa (eye worm) hypothetical protein 0.0034 0.0126 0.0126
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0052 0.0276 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0052 0.0276 1
Schistosoma mansoni sex comb on midleg homolog 0.0044 0.0207 0.0207
Trichomonas vaginalis aromatic amino acid transporter, putative 0.0175 0.129 1
Schistosoma mansoni immunophilin 0.0052 0.0276 0.0276
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0034 0.0126 0.0126
Echinococcus granulosus polycomb protein SCMH1 0.0044 0.0207 0.0207
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0052 0.0276 1
Schistosoma mansoni immunophilin 0.0052 0.0276 0.0276
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0047 0.0231 0.5
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0034 0.0126 0.0126
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0744 0.5985 0.5985
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0231 0.0908
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0052 0.0276 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0052 0.0276 0.0276
Mycobacterium ulcerans GabA permease GabP 0.0175 0.129 1
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.129 1
Loa Loa (eye worm) hypothetical protein 0.1231 1 1
Trichomonas vaginalis lysine-specific permease, putative 0.0175 0.129 1
Brugia malayi Amino acid permease family protein 0.0175 0.129 0.129
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0034 0.0126 0.0126
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0052 0.0276 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0047 0.0231 0.7013
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0047 0.0231 0.7013
Echinococcus granulosus cation chloride cotransporter 0.0175 0.129 0.129
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.129 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0044 0.0207 0.0207
Giardia lamblia Kinase, CMGC MAPK 0.0047 0.0231 0.7013
Echinococcus granulosus SAM and MBT domain containing protein 0.0044 0.0207 0.0207
Echinococcus multilocularis mitogen activated protein kinase 3 0.0047 0.0231 0.0231
Mycobacterium tuberculosis Probable D-serine/alanine/glycine transporter protein CycA 0.0175 0.129 0.5
Brugia malayi MAP kinase sur-1 0.0047 0.0231 0.0231
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0034 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.1231 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.129 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0052 0.0276 1
Echinococcus granulosus twitchin 0.0019 0.0003 0.0003
Trichomonas vaginalis gaba permease, putative 0.0175 0.129 1
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.129 1
Leishmania major peptidylprolyl isomerase-like protein 0.0052 0.0276 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0173 0.1269 0.1269
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.005 0.0257 0.0257
Schistosoma mansoni cation chloride cotransporter 0.0175 0.129 0.129
Schistosoma mansoni myelin transcription factor 1 myt1 0.005 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0175 0.129 0.129
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0034 0.0126 0.0126
Echinococcus multilocularis fk506 binding protein 0.0052 0.0276 0.0276
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0052 0.0276 1
Mycobacterium ulcerans L-asparagine permease AnsP1 0.0175 0.129 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0217 0.0217
Brugia malayi solute carrier family 12 member 1 0.0175 0.129 0.129
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0231 0.0908
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0231 0.0231
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0044 0.0207 0.0207
Loa Loa (eye worm) hypothetical protein 0.0175 0.129 0.129
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.129 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0052 0.0276 1
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.129 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.002 0.0014 0.0014
Echinococcus granulosus histone acetyltransferase MYST2 0.005 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.1056 0.8555 0.8555
Trichomonas vaginalis cation chloride cotransporter, putative 0.0175 0.129 1
Loa Loa (eye worm) hypothetical protein 0.1231 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0047 0.0231 0.0231
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.005 0.0257 0.0257
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0231 0.0908
Trichomonas vaginalis immunophilin, putative 0.0052 0.0276 0.1295
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.129 1
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0231 0.0908
Trichomonas vaginalis cation chloride cotransporter, putative 0.0175 0.129 1
Echinococcus multilocularis polycomb protein SCMH1 0.0044 0.0207 0.0207
Loa Loa (eye worm) hypothetical protein 0.1231 1 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0034 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.1231 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0052 0.0276 0.1295
Mycobacterium leprae POSSIBLE L-ASPARAGINE PERMEASE ANSP2 (L-ASPARAGINE TRANSPORT PROTEIN) 0.0175 0.129 0.5
Brugia malayi hypothetical protein 0.0175 0.129 0.129
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0052 0.0276 0.0276
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.129 1
Brugia malayi mbt repeat family protein 0.0044 0.0207 0.0207
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0052 0.0276 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0045 0.0217 0.0217
Echinococcus multilocularis cation chloride cotransporter 0.0175 0.129 0.129
Echinococcus granulosus mitogen activated protein kinase 0.0047 0.0231 0.0231
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0052 0.0276 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0052 0.0276 0.0276
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0052 0.0276 1

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 99.8 % Antiproliferative activity against human MV4-11 cells assessed as growth inhibition at 5 uM after 72 hrs by luminescent cell viability assay ChEMBL. 25456387
IC50 (functional) = 1.97 uM Antiproliferative activity against human MV4-11 cells after 72 hrs by luminescent cell viability assay ChEMBL. 25456387
IC50 (binding) = 2.1 uM Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay ChEMBL. 25456387
IC50 (binding) = 2.69 uM Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay ChEMBL. 25456387
IC50 (binding) > 30 uM Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay ChEMBL. 25456387
Inhibition (binding) = 0 % Inhibition of MNK2 (unknown origin) at 10 uM ChEMBL. 25456387
Inhibition (binding) = 9.7 % Inhibition of MNK1 (unknown origin) at 10 uM ChEMBL. 25456387

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25456387

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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