Detailed information for compound 106040

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 574.547 | Formula: C25H33F3N4O8
  • H donors: 5 H acceptors: 6 LogP: -0.48 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.O=C(CC1ON=C(C1)CCC1CCNCC1)NC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
  • InChi: 1S/C23H32N4O6.C2HF3O2/c28-21(13-19-12-18(27-33-19)7-6-16-8-10-24-11-9-16)25-14-20(22(29)30)26-23(31)32-15-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-5,16,19-20,24H,6-15H2,(H,25,28)(H,26,31)(H,29,30);(H,6,7)/t19?,20-;/m0./s1
  • InChiKey: XQPAYIJAAISZGZ-XSAAWUBDSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) integrin alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
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
Echinococcus multilocularis cyclin B 0.0139 0.1946 0.1904
Trypanosoma cruzi cyclin 6, putative 0.0139 0.1946 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0185 0.2763 0.2763
Trypanosoma brucei poly(adp-ribose) polymerase 0.0069 0.0675 0.3282
Brugia malayi Cyclin, N-terminal domain containing protein 0.0198 0.3012 0.2975
Echinococcus multilocularis calcium dependent protein kinase 0.0044 0.023 0.0178
Entamoeba histolytica protein kinase, putative 0.0047 0.0283 0.1213
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0069 0.0675 0.0625
Schistosoma mansoni peroxidasin 0.0586 1 1
Onchocerca volvulus Dual oxidase homolog 0.0586 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0034 0.0053 0.0053
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0047 0.0283 0.133
Echinococcus multilocularis integrin alpha ps 0.004 0.015 0.0097
Echinococcus granulosus cyclin B 0.0139 0.1946 0.1904
Echinococcus multilocularis cyclins 0.0103 0.1288 0.1241
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.047 0.7917 0.7413
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0047 0.0283 0.0283
Echinococcus granulosus integrin alpha ps 0.004 0.015 0.0097
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0034 0.0053 0.0053
Brugia malayi Animal haem peroxidase family protein 0.0586 1 1
Schistosoma mansoni integrin alpha 0.0185 0.2765 0.2727
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0047 0.0283 0.0283
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.0283 0.1213
Leishmania major cyclin 0.0139 0.1946 1
Trichomonas vaginalis cyclins, putative 0.0061 0.054 0.2571
Schistosoma mansoni peroxidasin 0.0586 1 1
Echinococcus multilocularis cyclin B3 1 0.0103 0.1288 0.1241
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.1288 0.6522
Entamoeba histolytica cyclin, putative 0.0139 0.1946 1
Loa Loa (eye worm) animal heme peroxidase 0.0586 1 1
Echinococcus granulosus cyclins 0.0103 0.1288 0.1241
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0047 0.0283 0.0231
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Plasmodium falciparum calcium-dependent protein kinase 2 0.0047 0.0283 0.186
Trichomonas vaginalis cyclin B, putative 0.0139 0.1946 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0586 1 1
Brugia malayi Animal haem peroxidase family protein 0.0586 1 1
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0125 0.1692 0.1648
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0372 0.614 0.612
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0047 0.0283 0.0231
Schistosoma mansoni cyclin B 0.0139 0.1946 0.1904
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.047 0.7917 0.7917
Loa Loa (eye worm) CAMK/PIM protein kinase 0.047 0.7917 0.7917
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0283 0.0231
Onchocerca volvulus 0.0586 1 1
Onchocerca volvulus Peroxidasin homolog 0.0586 1 1
Schistosoma mansoni cyclin B3 0.0185 0.2763 0.2725
Echinococcus granulosus poly adp ribose polymerase 2 0.0069 0.0675 0.0625
Plasmodium vivax calcium-dependent protein kinase, putative 0.0047 0.0283 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1153 0.1153
Echinococcus multilocularis integrin alpha ps 0.0083 0.0927 0.0879
Trypanosoma cruzi cyclin, putative 0.0139 0.1946 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0185 0.2763 0.2725
Plasmodium falciparum calcium-dependent protein kinase 5 0.0047 0.0283 0.186
Schistosoma mansoni cyclins 0.0103 0.1288 0.1241
Trichomonas vaginalis cyclin D, putative 0.0103 0.1288 0.6522
Loa Loa (eye worm) hypothetical protein 0.004 0.015 0.015
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0069 0.0675 0.0625
Brugia malayi Animal haem peroxidase family protein 0.0586 1 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0047 0.0283 0.0231
Onchocerca volvulus Chorion peroxidase homolog 0.0586 1 1
Echinococcus granulosus WGR domain containing protein 0.0039 0.0135 0.0083
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0047 0.0283 0.0231
Echinococcus granulosus cyclin B3 1 0.0103 0.1288 0.1241
Trypanosoma cruzi cyclin, putative 0.0139 0.1946 1
Entamoeba histolytica cyclin family protein 0.0103 0.1288 0.6522
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.047 0.7917 0.7905
Schistosoma mansoni serine/threonine protein kinase 0.047 0.7917 0.7905
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Echinococcus multilocularis cyclins 0.0103 0.1288 0.1241
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Trichomonas vaginalis cyclin B, putative 0.0139 0.1946 1
Brugia malayi Peroxidasin 0.0586 1 1
Leishmania major protein kinase, putative 0.0047 0.0283 0.1213
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0139 0.1946 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0211 0.0211
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0325 0.5292 0.5266
Echinococcus multilocularis cyclin b3 0.0103 0.1288 0.1241
Trichomonas vaginalis cyclin D, putative 0.0103 0.1288 0.6522
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0034 0.0053 0.0053
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase subunit type II alpha 0.0325 0.5292 0.5292
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.4569 0.4569
Giardia lamblia Cyclin A 0.0103 0.1288 0.6522
Toxoplasma gondii hypothetical protein 0.0078 0.084 0.4559
Brugia malayi WGR domain containing protein 0.0125 0.1692 0.1648
Trichomonas vaginalis cyclins, putative 0.0139 0.1946 1
Trypanosoma brucei mitotic cyclin 6 0.0139 0.1946 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0047 0.0283 0.0231
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0059 0.0507 0.0456
Entamoeba histolytica protein kinase, putative 0.0047 0.0283 0.1213
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.2765 0.2727
Plasmodium falciparum calcium-dependent protein kinase 1 0.0047 0.0283 0.186
Echinococcus granulosus cyclins 0.0103 0.1288 0.1241
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0069 0.0675 0.3282
Loa Loa (eye worm) hypothetical protein 0.0139 0.1946 0.1946
Brugia malayi Cyclin, N-terminal domain containing protein 0.0185 0.2763 0.2725
Trichomonas vaginalis cyclins, putative 0.0103 0.1288 0.6522
Echinococcus multilocularis cyclins 0.0103 0.1288 0.1241
Echinococcus multilocularis cyclins 0.0103 0.1288 0.1241
Brugia malayi Animal haem peroxidase family protein 0.0586 1 1
Trichomonas vaginalis cyclins, putative 0.0139 0.1946 1
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.013 0.178 1
Echinococcus granulosus calcium dependent protein kinase 0.0044 0.023 0.0178
Echinococcus granulosus integrin alpha 3 0.0142 0.1988 0.1945
Schistosoma mansoni integrin alpha-ps 0.0083 0.0927 0.0879
Echinococcus multilocularis cyclins 0.0103 0.1288 0.1241
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0506 0.8558 0.8551
Echinococcus granulosus peroxidasin 0.0586 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0586 1 1
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0047 0.0283 0.0231
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Trichomonas vaginalis cyclin B3, putative 0.0103 0.1288 0.6522
Echinococcus granulosus cyclin b3 0.0103 0.1288 0.1241
Echinococcus multilocularis integrin alpha 3 0.0142 0.1988 0.1945
Trichomonas vaginalis cyclin B, putative 0.0139 0.1946 1
Trichomonas vaginalis cyclin B, putative 0.0139 0.1946 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0372 0.614 0.612
Brugia malayi Cyclin, N-terminal domain containing protein 0.0139 0.1946 0.1904
Echinococcus granulosus poly (ADP ribose) polymerase 0.0039 0.0135 0.0083
Schistosoma mansoni protein kinase 0.0372 0.614 0.612
Echinococcus granulosus integrin alpha ps 0.0083 0.0927 0.0879
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0125 0.1692 0.1648
Plasmodium falciparum calcium-dependent protein kinase 4 0.0047 0.0283 0.186
Loa Loa (eye worm) hypothetical protein 0.0102 0.1272 0.1272
Plasmodium falciparum cyclin 0.0103 0.1288 1
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Plasmodium falciparum calcium-dependent protein kinase 3 0.0047 0.0283 0.186
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0047 0.0283 1
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0047 0.0283 0.133
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0185 0.2763 0.2725
Onchocerca volvulus 0.0586 1 1
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0047 0.0283 0.0231
Schistosoma mansoni hypothetical protein 0.004 0.015 0.0097
Giardia lamblia Hypothetical protein 0.0103 0.1288 0.6522
Trichomonas vaginalis cyclins, putative 0.0139 0.1946 1
Onchocerca volvulus Peroxidase homolog 0.0586 1 1
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.047 0.7917 0.7905
Brugia malayi WGR domain containing protein 0.0069 0.0675 0.0625
Echinococcus multilocularis cyclins 0.0103 0.1288 0.1241
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0047 0.0283 0.1213
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0047 0.0283 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0069 0.0675 0.3282
Schistosoma mansoni protein kinase 0.0372 0.614 0.612
Entamoeba histolytica cyclin family protein 0.0103 0.1288 0.6522
Schistosoma mansoni protein kinase 0.0372 0.614 0.612
Loa Loa (eye worm) hypothetical protein 0.0145 0.2049 0.2049
Brugia malayi Serine/threonine-protein kinase Pim-3 0.047 0.7917 0.7905
Onchocerca volvulus 0.0586 1 1
Entamoeba histolytica cyclin, putative 0.0103 0.1288 0.6522
Schistosoma mansoni integrin alpha-ps 0.0043 0.0211 0.0159
Trichomonas vaginalis cyclins, putative 0.0139 0.1946 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0139 0.1946 0.1904
Trichomonas vaginalis cyclin A, putative 0.0139 0.1946 1
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0047 0.0283 0.133
Echinococcus granulosus cyclins 0.0103 0.1288 0.1241
Echinococcus granulosus cyclins 0.0103 0.1288 0.1241
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Brugia malayi Animal haem peroxidase family protein 0.0586 1 1
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0049 0.0324 0.0324
Brugia malayi Cam kinase protein 1 0.0047 0.0283 0.0231
Echinococcus granulosus poly ADP ribose polymerase 1 0.0125 0.1692 0.1648
Onchocerca volvulus Peroxidase homolog 0.0586 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1946 0.1946
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.1954 0.1911
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Echinococcus granulosus cyclins 0.0103 0.1288 0.1241
Loa Loa (eye worm) hypothetical protein 0.014 0.1954 0.1954
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0139 0.1946 1
Onchocerca volvulus Peroxidasin homolog 0.0586 1 1
Echinococcus multilocularis integrin alpha ps 0.0083 0.0927 0.0879
Echinococcus multilocularis cyclins 0.0103 0.1288 0.1241
Loa Loa (eye worm) hypothetical protein 0.0037 0.0092 0.0092
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0047 0.0283 1
Loa Loa (eye worm) animal heme peroxidase 0.0586 1 1
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0283 0.0283
Echinococcus multilocularis peroxidasin 0.0586 1 1
Brugia malayi Blistered cuticle protein 3 0.0586 1 1
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0125 0.1692 0.8656
Brugia malayi Protein kinase domain containing protein 0.047 0.7917 0.7905
Giardia lamblia G2/mitotic-specific cyclin B 0.0139 0.1946 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0198 0.3012 0.3012
Loa Loa (eye worm) hypothetical protein 0.0069 0.0675 0.0675
Loa Loa (eye worm) animal heme peroxidase 0.0586 1 1
Trichomonas vaginalis cyclin B, putative 0.0103 0.1288 0.6522

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.21 uM In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP) ChEMBL. 9207948
IC50 (functional) = 0.21 uM In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP) ChEMBL. 9207948

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.