Detailed information for compound 34012

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 609.575 | Formula: C32H31F3N3O4P
  • H donors: 1 H acceptors: 4 LogP: 4.71 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C1(CCCCP(=O)(OCc2ccccn2)OCc2ccccn2)c2ccccc2c2c1cccc2)NCC(F)(F)F
  • InChi: 1S/C32H31F3N3O4P/c33-32(34,35)23-38-30(39)31(28-15-3-1-13-26(28)27-14-2-4-16-29(27)31)17-7-10-20-43(40,41-21-24-11-5-8-18-36-24)42-22-25-12-6-9-19-37-25/h1-6,8-9,11-16,18-19H,7,10,17,20-23H2,(H,38,39)
  • InChiKey: ISWOQHZTAOFRKD-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
Bos taurus Microsomal triglyceride transfer protein large subunit 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_133861 All targets in OG5_133861
Schistosoma japonicum hypothetical protein Get druggable targets OG5_133861 All targets in OG5_133861
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133861 All targets in OG5_133861
Echinococcus granulosus microsomal triglyceride transfer protein large Get druggable targets OG5_133861 All targets in OG5_133861
Echinococcus multilocularis microsomal triglyceride transfer protein large Get druggable targets OG5_133861 All targets in OG5_133861

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 Glutaredoxin protein 5 0.0164 0.1042 0.5156
Schistosoma mansoni cell adhesion molecule 0.0017 0.0004 0.002
Echinococcus multilocularis serine:threonine protein kinase N2 0.0088 0.0504 0.2491
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0055 0.0273 0.1352
Loa Loa (eye worm) SRC-1 0.0055 0.0273 0.0269
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0017 0.0004 0.002
Trichomonas vaginalis AGC family protein kinase 0.0088 0.0504 0.0257
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0088 0.0504 0.2491
Echinococcus granulosus c src tyrosine kinase 0.0027 0.0069 0.0341
Loa Loa (eye worm) hypothetical protein 0.0101 0.0599 0.0595
Brugia malayi Immunoglobulin I-set domain containing protein 0.003 0.0093 0.0089
Entamoeba histolytica PH domain containing protein kinase, putative 0.0168 0.1073 0.6441
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0088 0.0504 0.2491
Loa Loa (eye worm) TK protein kinase 0.0049 0.0224 0.022
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0245 0.1616 0.7994
Schistosoma mansoni nephrin 0.0017 0.0004 0.002
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0095 0.0556 0.0553
Echinococcus multilocularis nervana 2 0.0164 0.1042 0.5156
Echinococcus granulosus raf serine:threonine protein kinase 0.0225 0.1471 0.7277
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0055 0.0273 0.1352
Echinococcus granulosus NDR protein kinase 0.0088 0.0504 0.2491
Schistosoma mansoni hypothetical protein 0.017 0.1081 0.535
Echinococcus multilocularis c src tyrosine kinase 0.0027 0.0069 0.0341
Loa Loa (eye worm) TK/FER protein kinase 0.002 0.002 0.0016
Loa Loa (eye worm) hypothetical protein 0.017 0.1081 0.1078
Brugia malayi Tyrosine-protein kinase abl-1 0.0115 0.0698 0.0695
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0088 0.0504 0.05
Echinococcus granulosus tyrosine protein kinase Fyn 0.0055 0.0273 0.1352
Brugia malayi Raf kinase 0.0217 0.1418 0.1415
Entamoeba histolytica protein kinase 2, putative 0.0168 0.1073 0.6441
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.0556 0.2752
Echinococcus granulosus serine/threonine protein kinase 0.0168 0.1073 0.5307
Loa Loa (eye worm) raf kinase 0.0212 0.1382 0.1379
Echinococcus granulosus Immunoglobulin 0.0017 0.0004 0.002
Echinococcus granulosus protein kinase c iota type 0.0095 0.0556 0.2752
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0164 0.1042 0.5156
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0132 0.0818 0.0814
Echinococcus granulosus Protein kinase C brain isozyme 0.0095 0.0556 0.2752
Leishmania major protein kinase, putative 0.0017 0 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0252 0.1666 0.1663
Mycobacterium tuberculosis Possible haloalkane dehalogenase DhaA (1-chlorohexane halidohydrolase) 0.0804 0.5575 0.5
Echinococcus granulosus Lipid transport protein N terminal 0.0171 0.1095 0.5418
Echinococcus multilocularis MAM 0.017 0.1081 0.535
Loa Loa (eye worm) TK/FER protein kinase 0.002 0.002 0.0016
Loa Loa (eye worm) AGC/PKN protein kinase 0.0088 0.0504 0.05
Echinococcus granulosus tyrosine protein kinase Src42A 0.0055 0.0273 0.1352
Echinococcus granulosus tyrosine protein kinase Src64B 0.0055 0.0273 0.1352
Trichomonas vaginalis AGC family protein kinase 0.0245 0.1616 0.9584
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.0556 0.2752
Echinococcus granulosus microsomal triglyceride transfer protein large 0.0302 0.2021 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0055 0.0273 0.1352
Echinococcus granulosus tyrosine protein kinase Fps85D 0.002 0.002 0.0098
Echinococcus granulosus tyrosine protein kinase shark 0.002 0.002 0.0098
Trichomonas vaginalis AGC family protein kinase 0.0252 0.1665 1
Trichomonas vaginalis AGC family protein kinase 0.0252 0.1665 1
Echinococcus multilocularis tyrosine protein kinase HCK 0.0041 0.0174 0.086
Brugia malayi hypothetical protein 0.002 0.002 0.0016
Loa Loa (eye worm) hypothetical protein 0.0018 0.0005 0.0001
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0088 0.0504 0.2491
Onchocerca volvulus Apolipophorins homolog 0.0171 0.1095 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0055 0.0273 0.1352
Brugia malayi hypothetical protein 0.017 0.1081 0.1078
Echinococcus multilocularis neuroglian 0.0017 0.0004 0.002
Echinococcus granulosus roundabout 2 0.0017 0.0004 0.002
Schistosoma mansoni tyrosine kinase 0.0055 0.0273 0.1352
Loa Loa (eye worm) AGC/AKT protein kinase 0.0252 0.1665 0.1662
Loa Loa (eye worm) TK/FER protein kinase 0.002 0.002 0.0016
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0072 0.0387 0.1915
Echinococcus granulosus serine:threonine protein kinase N2 0.0088 0.0504 0.2491
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0252 0.1666 0.8242
Brugia malayi Tyrosine-protein kinase abl-1 0.0144 0.0897 0.0893
Brugia malayi Protein kinase domain containing protein 0.0088 0.0504 0.05
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0168 0.1073 1
Toxoplasma gondii AGC kinase 0.0252 0.1665 1
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0016
Schistosoma mansoni serine/threonine-protein kinase 0.0168 0.1073 0.5307
Schistosoma mansoni tyrosine kinase 0.002 0.002 0.0098
Entamoeba histolytica protein kinase, putative 0.0245 0.1616 0.9702
Echinococcus granulosus serine threonine protein kinase nrc 0.0168 0.1073 0.5307
Trichomonas vaginalis AGC family protein kinase 0.0252 0.1665 1
Echinococcus multilocularis microsomal triglyceride transfer protein large 0.0302 0.2021 1
Onchocerca volvulus 0.017 0.1081 0.9872
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0049 0.0224 0.1109
Schistosoma mansoni hypothetical protein 0.017 0.1081 0.535
Brugia malayi Protein kinase domain containing protein 0.002 0.002 0.0016
Echinococcus multilocularis protein kinase c epsilon type 0.0095 0.0556 0.2752
Echinococcus granulosus tyrosine protein kinase Fyn 0.0055 0.0273 0.1352
Brugia malayi SH2 domain containing protein 0.002 0.002 0.0016
Loa Loa (eye worm) hypothetical protein 0.1246 0.8706 0.8709
Loa Loa (eye worm) hypothetical protein 0.017 0.1081 0.1078
Echinococcus granulosus neuroglian 0.0017 0.0004 0.002
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0055 0.0273 0.1352
Echinococcus granulosus protein kinase c epsilon type 0.0095 0.0556 0.2752
Echinococcus multilocularis tyrosine protein kinase shark 0.002 0.002 0.0098
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0252 0.1665 0.1662
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.002 0.002 0.0098
Schistosoma mansoni tyrosine kinase 0.002 0.002 0.0098
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0055 0.0273 0.1352
Echinococcus multilocularis Lipid transport protein, N terminal 0.0171 0.1095 0.5418
Giardia lamblia Kinase, AGC PKA 0.0168 0.1073 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0055 0.0273 0.1352
Echinococcus granulosus nervana 2 0.0164 0.1042 0.5156
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.0556 0.2752
Entamoeba histolytica SH2-protein kinase domain containing protein 0.002 0.002 0.0119
Echinococcus granulosus tyrosine protein kinase HCK 0.0041 0.0174 0.086
Trichomonas vaginalis AGC family protein kinase 0.0252 0.1665 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0252 0.1666 0.8242
Loa Loa (eye worm) TK/FER protein kinase 0.002 0.002 0.0016
Echinococcus multilocularis serine threonine protein kinase 0.0088 0.0504 0.2491
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0245 0.1616 0.1613
Echinococcus granulosus tyrosine protein kinase Blk 0.0049 0.0224 0.1109
Echinococcus granulosus twitchin 0.0022 0.0035 0.0172
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0245 0.1616 0.7994
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0017 0.0004 0.002
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0088 0.0504 0.2491
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0088 0.0504 0.2491
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0017 0.0004 0.002
Echinococcus granulosus protein kinase C gamma type 0.0088 0.0504 0.2491
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0055 0.0273 0.1352
Brugia malayi Hr1 repeat family protein 0.0088 0.0504 0.05
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0072 0.0387 0.0383
Loa Loa (eye worm) hypothetical protein 0.0171 0.1095 0.1092
Trichomonas vaginalis AGC family protein kinase 0.0088 0.0504 0.0257
Echinococcus granulosus tyrosine protein kinase Srms 0.002 0.002 0.0098
Schistosoma mansoni tyrosine kinase 0.0245 0.1616 0.7993
Trichomonas vaginalis AGC family protein kinase 0.0252 0.1665 1
Schistosoma mansoni serine/threonine kinase 0.0088 0.0504 0.2491
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0088 0.0504 0.2491
Brugia malayi Protein kinase domain containing protein 0.002 0.002 0.0016
Loa Loa (eye worm) TK/ALK protein kinase 0.1428 0.9997 1
Brugia malayi Protein kinase domain containing protein 0.002 0.002 0.0016
Trichomonas vaginalis AGC family protein kinase 0.0252 0.1665 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0088 0.0504 0.05
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0027 0.0069 0.0341
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0168 0.1073 1
Echinococcus granulosus defective proboscis extension response 0.0017 0.0004 0.002
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0095 0.0556 0.2752
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0245 0.1616 0.1613
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0027 0.0069 0.0341
Schistosoma mansoni serine/threonine protein kinase 0.0088 0.0504 0.2491
Trichomonas vaginalis AGC family protein kinase 0.0088 0.0504 0.0257
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0036 0.0135 0.0669
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0055 0.0273 0.1352
Loa Loa (eye worm) TK/FER protein kinase 0.002 0.002 0.0016
Loa Loa (eye worm) AGC/NDR protein kinase 0.0088 0.0504 0.05
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0168 0.1073 1
Trypanosoma cruzi Protein kinase B 0.0168 0.1073 1
Loa Loa (eye worm) TK/FER protein kinase 0.002 0.002 0.0016
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0168 0.1073 0.5307
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0072 0.039 0.1931
Echinococcus granulosus tyrosine protein kinase Lyn 0.006 0.0304 0.1504
Brugia malayi Protein kinase domain containing protein 0.0072 0.0387 0.0383
Echinococcus multilocularis Immunoglobulin 0.0017 0.0004 0.002
Echinococcus granulosus nervana 2 0.0164 0.1042 0.5156
Schistosoma mansoni vesicular amine transporter 0.0017 0.0004 0.002
Trichomonas vaginalis AGC family protein kinase 0.0088 0.0504 0.0257
Brugia malayi SH2 domain containing protein 0.002 0.002 0.0016
Schistosoma mansoni hypothetical protein 0.0302 0.2021 1
Schistosoma mansoni serine/threonine protein kinase 0.0245 0.1616 0.7994
Entamoeba histolytica protein kinase, putative 0.0252 0.1665 1
Echinococcus multilocularis serine:threonine protein kinase 38 0.0088 0.0504 0.2491
Schistosoma mansoni serine/threonine protein kinase 0.0225 0.1471 0.7277
Loa Loa (eye worm) TK/FER protein kinase 0.002 0.002 0.0016
Echinococcus multilocularis tyrosine protein kinase Srms 0.0049 0.0224 0.1109
Brugia malayi Protein kinase domain containing protein 0.0252 0.1665 0.1662
Brugia malayi Protein kinase domain containing protein 0.0245 0.1616 0.1612
Echinococcus multilocularis serine:threonine protein kinase N2 0.0088 0.0504 0.2491
Brugia malayi Protein kinase domain containing protein 0.0088 0.0504 0.05
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0055 0.0273 0.1352
Schistosoma mansoni serine/threonine protein kinase 0.0088 0.0504 0.2491
Trichomonas vaginalis AGC family protein kinase 0.0245 0.1616 0.9584
Echinococcus granulosus Glutaredoxin protein 5 0.0164 0.1042 0.5156
Entamoeba histolytica PH domain containing protein kinase, putative 0.0168 0.1073 0.6441
Echinococcus multilocularis nervana 2 0.0164 0.1042 0.5156
Echinococcus multilocularis rac serine:threonine kinase 0.0168 0.1073 0.5307
Schistosoma mansoni serine/threonine protein kinase 0.0088 0.0504 0.2491
Entamoeba histolytica protein kinase, putative 0.0252 0.1665 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0027 0.0069 0.0341
Entamoeba histolytica protein kinase, putative 0.0041 0.0174 0.1043
Schistosoma mansoni tyrosine kinase 0.0027 0.0069 0.0341
Echinococcus multilocularis tyrosine protein kinase Blk 0.0049 0.0224 0.1109
Echinococcus multilocularis raf serine:threonine protein kinase 0.0225 0.1471 0.7277
Brugia malayi Protein kinase domain containing protein 0.002 0.002 0.0016
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0168 0.1073 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0088 0.0504 0.2491
Loa Loa (eye worm) TK/KIN16 protein kinase 0.003 0.0093 0.0089
Mycobacterium ulcerans haloalkane dehalogenase 0.0804 0.5575 0.5
Schistosoma mansoni tyrosine kinase 0.0027 0.0069 0.0341
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0168 0.1073 0.5307
Echinococcus granulosus tyrosine protein kinase Fyn 0.0055 0.0273 0.1352
Echinococcus granulosus tyrosine protein kinase Src42A 0.0036 0.0135 0.0669
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0088 0.0504 0.05
Brugia malayi protein kinase C II. 0.0095 0.0556 0.0552
Loa Loa (eye worm) hypothetical protein 0.017 0.1081 0.1078
Trichomonas vaginalis AGC family protein kinase 0.0245 0.1616 0.9584
Brugia malayi p70 ribosomal S6 kinase beta 0.0252 0.1665 0.1662
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0049 0.0224 0.1109
Loa Loa (eye worm) hypothetical protein 0.0088 0.0504 0.05
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0164 0.1042 0.5156
Loa Loa (eye worm) TK/FER protein kinase 0.002 0.002 0.0016
Trypanosoma brucei rac serine-threonine kinase, putative 0.0252 0.1665 1
Loa Loa (eye worm) TK/FER protein kinase 0.002 0.002 0.0016
Echinococcus granulosus tyrosine kinase 0.0049 0.0224 0.1109
Trichomonas vaginalis AGC family protein kinase 0.0252 0.1665 1
Echinococcus multilocularis roundabout 2 0.0017 0.0004 0.002
Echinococcus multilocularis Immunoglobulin 0.0017 0.0004 0.002
Echinococcus granulosus MAM 0.017 0.1081 0.535
Loa Loa (eye worm) TK/FER protein kinase 0.002 0.002 0.0016
Onchocerca volvulus 0.017 0.1081 0.9872
Loa Loa (eye worm) hypothetical protein 0.0302 0.2021 0.2019
Echinococcus multilocularis tyrosine protein kinase Abl 0.0115 0.0698 0.3455
Schistosoma mansoni serine/threonine-protein kinase 0.0168 0.1073 0.5307
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0017 0.0004 0.002
Brugia malayi Protein kinase domain containing protein 0.002 0.002 0.0016
Brugia malayi SRC-1 0.0055 0.0273 0.0269
Echinococcus multilocularis tyrosine kinase 0.002 0.002 0.0098
Entamoeba histolytica protein kinase, putative 0.0252 0.1665 1
Schistosoma mansoni tyrosine kinase 0.0055 0.0273 0.1352
Loa Loa (eye worm) TK protein kinase 0.0041 0.0174 0.017
Echinococcus multilocularis protein kinase c iota type 0.0095 0.0556 0.2752
Schistosoma mansoni atypical protein kinase C 0.0095 0.0556 0.2752
Entamoeba histolytica protein kinase, putative 0.0088 0.0504 0.3024
Brugia malayi phosphoinositide-dependent protein kinase I 0.0245 0.1616 0.1612
Echinococcus granulosus tyrosine kinase 0.002 0.002 0.0098
Brugia malayi protein-tyrosine kinase 0.0049 0.0224 0.022
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0055 0.0273 0.1352
Schistosoma mansoni serine/threonine protein kinase 0.002 0.0019 0.0092

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.027 uM Inhibitory activity against microsomal triglyceride transfer protein (MTP) ChEMBL. 12657277
IC50 (binding) = 0.027 uM Inhibitory activity against microsomal triglyceride transfer protein (MTP) ChEMBL. 12657277

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.

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