Detailed information for compound 1596250

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.342 | Formula: C16H22FN4O4P
  • H donors: 0 H acceptors: 3 LogP: 1.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOP(=O)([C@@H]1C[C@@H](ON1C)n1nnc(c1)c1cccc(c1)F)OCC
  • InChi: 1S/C16H22FN4O4P/c1-4-23-26(22,24-5-2)16-10-15(25-20(16)3)21-11-14(18-19-21)12-7-6-8-13(17)9-12/h6-9,11,15-16H,4-5,10H2,1-3H3/t15-,16-/m1/s1
  • InChiKey: NIFRGMHNNDSOML-HZPDHXFCSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0033 0.0621 0.0621
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0418 0.4203
Entamoeba histolytica hypothetical protein 0.0025 0.0418 0.1275
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0033 0.0621 0.0621
Schistosoma mansoni inositol monophosphatase 0.004 0.0808 0.0808
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0033 0.0621 0.0621
Onchocerca volvulus 0.0033 0.0621 0.1706
Schistosoma mansoni sodium/chloride dependent transporter 0.0033 0.0621 0.0621
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0216 0.5214 0.5214
Plasmodium falciparum dynamin-like protein 0.0022 0.0361 0.1798
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0621 0.4619
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.0167 0.0167
Loa Loa (eye worm) hypothetical protein 0.0033 0.0621 0.0784
Schistosoma mansoni hypothetical protein 0.0032 0.0595 0.0595
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0361 0.0361
Toxoplasma gondii dynamin-related protein DRPB 0.0022 0.0361 0.0788
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0186 0.4459 1
Echinococcus multilocularis geminin 0.0184 0.4419 0.4419
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0195 0.0195
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0418 0.4203
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0808 0.1437
Echinococcus granulosus dynamin 1 0.0024 0.0404 0.0404
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0033 0.0621 0.1861
Loa Loa (eye worm) CXXC zinc finger family protein 0.0059 0.1275 0.161
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0033 0.0621 0.0621
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0808 1
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0361 0.1798
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0033 0.0621 0.1706
Schistosoma mansoni importin beta-1 0.003 0.0561 0.0561
Brugia malayi isocitrate dehydrogenase 0.0016 0.0195 0.0536
Loa Loa (eye worm) hypothetical protein 0.0033 0.0621 0.0784
Schistosoma mansoni hypothetical protein 0.0184 0.4419 0.4419
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0216 0.5214 0.5214
Loa Loa (eye worm) hypothetical protein 0.0216 0.5214 0.6584
Loa Loa (eye worm) hypothetical protein 0.01 0.231 0.2917
Trichomonas vaginalis dynamin, putative 0.0022 0.0361 0.3356
Echinococcus multilocularis dynamin 1 protein 0.0022 0.0361 0.0361
Loa Loa (eye worm) hypothetical protein 0.0033 0.0621 0.0784
Echinococcus granulosus cpg binding protein 0.0062 0.1359 0.1359
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0808 0.1437
Trypanosoma brucei PAB1-binding protein , putative 0.0052 0.1116 0.2161
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0561 0.0859
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0361 0.0991
Trypanosoma cruzi dynamin-1-like protein 0.0022 0.0361 0.0389
Schistosoma mansoni ran 0.0022 0.0361 0.0361
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0216 0.5214 0.5214
Toxoplasma gondii hypothetical protein 0.0033 0.0621 0.1861
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0186 0.4459 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0621 0.0784
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.1116 0.2161
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0195 0.0195
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0033 0.0621 0.0621
Trichomonas vaginalis mgm1, putative 0.0022 0.0361 0.3356
Toxoplasma gondii dynamin-related protein DRPA 0.0022 0.0361 0.0788
Leishmania major GTP-binding protein, putative 0.0022 0.0361 0.0389
Brugia malayi RNA, U transporter 1 0.0086 0.1963 0.5396
Loa Loa (eye worm) hypothetical protein 0.0033 0.0621 0.0784
Schistosoma mansoni cpg binding protein 0.0062 0.1359 0.1359
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0033 0.0621 0.0621
Loa Loa (eye worm) hypothetical protein 0.0153 0.3638 0.4595
Schistosoma mansoni hypothetical protein 0.0184 0.4419 0.4419
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0195 0.0104
Schistosoma mansoni hypothetical protein 0.0032 0.0595 0.0595
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0186 0.4459 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0036 0.0702 0.5
Onchocerca volvulus 0.0033 0.0621 0.1706
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0361 0.0788
Schistosoma mansoni cpg binding protein 0.0059 0.1275 0.1275
Toxoplasma gondii LsmAD domain-containing protein 0.0052 0.1116 0.3907
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0195 0.0104
Schistosoma mansoni hypothetical protein 0.0032 0.0595 0.0595
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0361 0.0456
Plasmodium falciparum transporter, putative 0.0033 0.0621 0.4619
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0257 0.0257
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0033 0.0621 0.0784
Leishmania major hypothetical protein, conserved 0.0052 0.1116 0.2161
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0033 0.0621 0.0621
Plasmodium vivax amine transporter, putative 0.0033 0.0621 0.4619
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0195 0.0536
Echinococcus granulosus mixed lineage leukemia protein mll 0.0015 0.0167 0.0167
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0015 0.0167 0.0167
Plasmodium vivax importin-beta 2, putative 0.003 0.0561 0.3977
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0195 0.0195
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0033 0.0621 0.1706
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0195 0.0195
Echinococcus granulosus serotonin transporter 0.0033 0.0621 0.0621
Plasmodium falciparum amino acid transporter, putative 0.0033 0.0621 0.4619
Plasmodium falciparum ataxin-2 like protein, putative 0.0052 0.1116 1
Echinococcus multilocularis GPCR, family 2 0.0032 0.0595 0.0595
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0595 0.0751
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0418 0.0522
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0033 0.0621 0.1861
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0808 1
Brugia malayi hypothetical protein 0.0033 0.0621 0.1706
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0257 0.0257
Schistosoma mansoni hypothetical protein 0.0024 0.0391 0.0391
Echinococcus granulosus geminin 0.0184 0.4419 0.4419
Echinococcus multilocularis dynamin 0.0022 0.0361 0.0361
Schistosoma mansoni sodium/chloride dependent transporter 0.0033 0.0621 0.0621
Echinococcus granulosus importin subunit beta 1 0.003 0.0561 0.0561
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0595 0.1635
Loa Loa (eye worm) hypothetical protein 0.0052 0.1116 0.141
Schistosoma mansoni hypothetical protein 0.0407 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0033 0.0621 0.5
Leishmania major GTP-binding protein, putative 0.0022 0.0361 0.0389
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0033 0.0621 0.0621
Echinococcus multilocularis snurportin 1 0.0324 0.7919 0.7919
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0033 0.0621 0.5
Schistosoma mansoni cpg binding protein 0.0062 0.1359 0.1359
Plasmodium vivax ataxin-2 like protein, putative 0.0052 0.1116 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0324 0.7919 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0033 0.0621 0.1706
Plasmodium vivax dynamin protein, putative 0.0022 0.0361 0.1798
Echinococcus granulosus snurportin 1 0.0324 0.7919 0.7919
Loa Loa (eye worm) hypothetical protein 0.0024 0.0404 0.051
Schistosoma mansoni hypothetical protein 0.0032 0.0595 0.0595
Plasmodium falciparum ataxin-2 like protein, putative 0.0052 0.1116 1
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0186 0.4459 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.5214 0.6584
Brugia malayi Dynamin 0.0024 0.0404 0.111
Loa Loa (eye worm) norepinephrine transporter 0.0033 0.0621 0.0784
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0418 0.4203
Schistosoma mansoni dynamin 0.0022 0.0361 0.0361
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0015 0.0167 0.0167
Brugia malayi CXXC zinc finger family protein 0.0059 0.1275 0.3503
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0033 0.0621 0.0784
Schistosoma mansoni sodium/chloride dependent transporter 0.0033 0.0621 0.0621
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0595 0.1635
Schistosoma mansoni hypothetical protein 0.0068 0.1516 0.1516
Loa Loa (eye worm) hypothetical protein 0.003 0.0561 0.0709
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0033 0.0621 0.1706
Onchocerca volvulus 0.0033 0.0621 0.1706
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0595 0.0595
Plasmodium vivax dynamin-like protein, putative 0.0022 0.0361 0.1798
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0808 0.2632
Schistosoma mansoni ran 0.0022 0.0361 0.0361
Onchocerca volvulus 0.0153 0.3638 1
Trypanosoma brucei Sterol methyltransferase, putative 0.0186 0.4459 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0361 0.0389
Plasmodium falciparum dynamin-like protein 0.0022 0.0361 0.1798
Loa Loa (eye worm) serotonin transporter b 0.0033 0.0621 0.0784
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0808 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0033 0.0621 0.0621
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.231 0.6349
Trichomonas vaginalis ran, putative 0.0022 0.0361 0.3357
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0015 0.0167 0.0167
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0561 0.0859
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0361 0.0389
Echinococcus multilocularis importin subunit beta 1 0.003 0.0561 0.0561
Trichomonas vaginalis dynamin, putative 0.0022 0.0361 0.3356
Loa Loa (eye worm) hypothetical protein 0.0032 0.0595 0.0751
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0361 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0621 0.0784
Plasmodium falciparum importin beta, putative 0.003 0.0561 0.3977
Loa Loa (eye worm) histone methyltransferase 0.0018 0.0257 0.0324
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1516 0.4167
Echinococcus multilocularis dnaJ subfamily B 0.0407 1 1
Echinococcus granulosus dynamin 0.0022 0.0361 0.0361
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0195 0.0195
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0595 0.0595
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0012 0.0012
Trichomonas vaginalis dynamin, putative 0.0022 0.0361 0.3356
Loa Loa (eye worm) hypothetical protein 0.0091 0.2071 0.2615
Onchocerca volvulus 0.0033 0.0621 0.1706
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0595 0.0595
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0251 0.069
Brugia malayi hypothetical protein 0.0153 0.3638 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0621 0.0784
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.231 0.2917
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0216 0.5214 0.5214
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0595 0.0595
Echinococcus multilocularis dynamin 1 0.0024 0.0404 0.0404
Trichomonas vaginalis dynamin, putative 0.0022 0.0361 0.3356
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0361 0.0361
Echinococcus multilocularis cpg binding protein 0.0062 0.1359 0.1359
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0561 0.1617
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0361 0.0389
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0808 0.1437
Echinococcus granulosus dynamin 1 protein 0.0022 0.0361 0.0361
Echinococcus granulosus GPCR family 2 0.0032 0.0595 0.0595
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0808 0.1437
Schistosoma mansoni hypothetical protein 0.0324 0.7919 0.7919
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0361 0.1798
Toxoplasma gondii hypothetical protein 0.0033 0.0621 0.1861
Trichomonas vaginalis dynamin, putative 0.0022 0.0361 0.3356
Leishmania major sterol 24-c-methyltransferase, putative 0.0186 0.4459 1
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0033 0.0621 0.0621
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0808 0.0808
Trypanosoma brucei dynamin-1-like protein 0.0022 0.0361 0.0389
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0808 0.5
Schistosoma mansoni inositol monophosphatase 0.004 0.0808 0.0808
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0808 1
Brugia malayi S-adenosyl-methionine cycloartenol-C24-methyltransferase 0.0091 0.2071 0.5692
Brugia malayi hypothetical protein 0.0034 0.065 0.1787
Trichomonas vaginalis interferon-induced GTP-binding protein mx, putative 0.0022 0.0361 0.3356
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0097 0.223 0.4773
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0033 0.0621 0.1861
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0125 0.2926 0.2926
Loa Loa (eye worm) solute carrier family 6 member 4 0.0033 0.0621 0.0784
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0808 0.5
Onchocerca volvulus 0.0059 0.1275 0.3503
Echinococcus multilocularis sodium and chloride dependent glycine 0.0033 0.0621 0.0621
Echinococcus multilocularis serotonin transporter 0.0033 0.0621 0.0621
Loa Loa (eye worm) DRP-1 protein 0.0022 0.0361 0.0456
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0195 0.0246
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0808 0.0808
Trypanosoma brucei dynamin-1-like protein 0.0022 0.0361 0.0389
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0033 0.0621 0.0621
Trichomonas vaginalis dynamin, putative 0.0022 0.0361 0.3356
Entamoeba histolytica Ran family GTPase 0.0022 0.0361 0.0001
Leishmania major sterol 24-c-methyltransferase, putative 0.0186 0.4459 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1516 0.1915
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0033 0.0621 0.0621
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.1116 0.2161
Brugia malayi Dynamin central region family protein 0.0022 0.0361 0.0991
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0024 0.0391 0.0391
Echinococcus granulosus sodium and chloride dependent glycine 0.0033 0.0621 0.0621
Echinococcus multilocularis sodium and chloride dependent glycine 0.0033 0.0621 0.0621
Loa Loa (eye worm) inositol-1 0.004 0.0808 0.102
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0195 0.0195
Brugia malayi Dynamin 0.0024 0.0404 0.111
Brugia malayi hypothetical protein 0.0052 0.1116 0.3069
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.231 0.6349
Schistosoma mansoni dynamin 0.0024 0.0404 0.0404
Leishmania major importin beta-1 subunit, putative 0.0025 0.0418 0.0522
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0216 0.5214 0.5214
Schistosoma mansoni sodium-dependent amino acid transporter 0.0033 0.0621 0.0621
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0033 0.0621 0.1706
Schistosoma mansoni dynamin 0.0024 0.0404 0.0404
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0186 0.4459 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.0702 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0024 0.0391 0.0391
Loa Loa (eye worm) hypothetical protein 0.0033 0.0621 0.0784
Brugia malayi Importin beta-1 subunit 0.003 0.0561 0.1543
Brugia malayi Inositol-1 0.004 0.0808 0.222
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0195 0.0195
Toxoplasma gondii histone lysine methyltransferase SET1 0.0111 0.2593 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 43 uM Cytotoxicity against human HEL cells 3 days by coulter counting ChEMBL. 22137458
CC50 (functional) = 104 uM Cytotoxicity against mouse L1210 cells 2 days by coulter counting ChEMBL. 22137458
CC50 (functional) = 212 uM Cytotoxicity against human HeLa cells 3 days by coulter counting ChEMBL. 22137458
CC50 (functional) > 250 uM Cytotoxicity against human CEM cells 3 days by coulter counting ChEMBL. 22137458

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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