Detailed information for compound 66967

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 574.427 | Formula: C23H32FIN4O4
  • H donors: 2 H acceptors: 2 LogP: 3.67 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(NC(=O)OCc1c(COC(=O)NC(C)C)c2n(c1c1cc[n+](c(c1)F)C)CCC2)C.[I-]
  • InChi: 1S/C23H31FN4O4.HI/c1-14(2)25-22(29)31-12-17-18(13-32-23(30)26-15(3)4)21(28-9-6-7-19(17)28)16-8-10-27(5)20(24)11-16;/h8,10-11,14-15H,6-7,9,12-13H2,1-5H3,(H-,25,26,29,30);1H
  • InChiKey: DYRDFTDMVTZSIO-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0101 0.3773 0.3808
Echinococcus granulosus sodium channel protein 0.0047 0.1418 0.1418
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0044 0.1302 0.1302
Schistosoma mansoni voltage-gated potassium channel 0.002 0.0242 0.0242
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0139 0.5427 0.5478
Brugia malayi Voltage-gated potassium channel, Shal-family (KCND, Kv4-like) alpha-subunit. C. elegans shl-1 ortholog 0.0089 0.3238 0.3191
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0101 0.3773 0.376
Schistosoma mansoni voltage-gated potassium channel 0.0055 0.1798 0.1798
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0047 0.1418 0.5
Echinococcus multilocularis raf serine:threonine protein kinase 0.0245 1 1
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0035 0.0907 0.0907
Echinococcus granulosus potassium voltage gated channel subfamily D 0.002 0.0242 0.0242
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit 0.0046 0.1403 0.1237
Loa Loa (eye worm) Kv4.2 voltage-gated potassium channel 0.0034 0.0853 0.0861
Echinococcus multilocularis voltage gated potassium channel 0.0036 0.0954 0.0848
Loa Loa (eye worm) raf kinase 0.0243 0.9907 1
Schistosoma mansoni voltage-gated potassium channel 0.002 0.0242 0.0242
Brugia malayi hypothetical protein 0.0105 0.3944 0.3943
Echinococcus granulosus potassium voltage gated channel protein 0.0099 0.3687 0.3687
Loa Loa (eye worm) hypothetical protein 0.0105 0.3944 0.3981
Echinococcus multilocularis sodium channel protein 0.0047 0.1418 0.1318
Schistosoma mansoni vesicular amine transporter 0.003 0.0696 0.0696
Echinococcus granulosus shaker cognate 0.0055 0.1798 0.1798
Schistosoma mansoni voltage-gated potassium channel 0.0101 0.3773 0.3773
Echinococcus multilocularis shaker cognate 0.0055 0.1798 0.1702
Schistosoma mansoni voltage-gated potassium channel 0.0099 0.3687 0.3687
Loa Loa (eye worm) hypothetical protein 0.002 0.0242 0.0244
Loa Loa (eye worm) hypothetical protein 0.0017 0.0116 0.0117
Loa Loa (eye worm) hypothetical protein 0.0035 0.0907 0.0916
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.002 0.0242 0.0128
Schistosoma mansoni voltage-gated potassium channel 0.0101 0.3773 0.3773
Loa Loa (eye worm) hypothetical protein 0.0017 0.0116 0.0117
Echinococcus multilocularis potassium voltage gated channel subfamily C 0.002 0.0242 0.0128
Echinococcus multilocularis potassium voltage gated channel protein 0.0099 0.3687 0.3613
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0035 0.0907 0.0801
Brugia malayi Raf kinase 0.0237 0.9632 1
Loa Loa (eye worm) voltage-gated potassium channel 0.0055 0.1798 0.1815
Schistosoma mansoni voltage-gated potassium channel 0.002 0.0242 0.0242
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0172 0.682 0.6884
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0047 0.1418 0.1418
Onchocerca volvulus Tyrosine kinase homolog 0.016 0.6334 1
Echinococcus multilocularis transfer RNA-Gly 0.002 0.0242 0.0128
Schistosoma mansoni voltage-gated potassium channel 0.0089 0.3238 0.3238
Schistosoma mansoni serine/threonine protein kinase 0.0245 1 1
Echinococcus granulosus potassium voltage gated channel subfamily C 0.002 0.0242 0.0242
Echinococcus granulosus potassium voltage gated channel protein 0.0055 0.1798 0.1798
Echinococcus multilocularis potassium voltage gated channel protein 0.0055 0.1798 0.1702
Loa Loa (eye worm) hypothetical protein 0.0035 0.0907 0.0916
Brugia malayi Immunoglobulin I-set domain containing protein 0.0172 0.682 0.7005
Echinococcus granulosus potassium voltage gated channel protein 0.0101 0.3773 0.3773
Echinococcus granulosus potassium voltage gated channel protein 0.0035 0.0907 0.0907
Echinococcus multilocularis potassium voltage gated channel protein 0.0101 0.3773 0.37
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0092 0.3378 0.3301
Echinococcus multilocularis conserved hypothetical protein 0.0035 0.0907 0.0801
Schistosoma mansoni voltage-gated potassium channel 0.002 0.0242 0.0242
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0044 0.1302 0.12
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.1403 0.1403
Loa Loa (eye worm) hypothetical protein 0.0046 0.1403 0.1416
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0055 0.1798 0.1657
Loa Loa (eye worm) voltage-gated potassium channel 0.0025 0.0458 0.0463
Echinococcus granulosus voltage gated potassium channel 0.002 0.0242 0.0242
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0101 0.3773 0.3773
Echinococcus granulosus roundabout 2 0.0017 0.0116 0.0116
Echinococcus granulosus Potassium voltage gated channel protein Shaw 0.002 0.0242 0.0242
Echinococcus multilocularis voltage gated potassium channel 0.002 0.0242 0.0128

Activities

Activity type Activity value Assay description Source Reference
BWD (functional) = -7.6 g In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 100mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = -7.6 g In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 100mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = -1.3 g In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 12.5mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = -1.3 g In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 12.5mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = -1 g In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 25mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = -1 g In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 25mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = -0.8 g In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 50mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = -0.8 g In vivo activity against murine L1210 tumour system at the dose of 50mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = -0.8 g In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 50mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = -0.8 g In vivo activity against murine L1210 tumour system at the dose of 50mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = 0.2 g In vivo activity against murine MX-1 tumour system at the dose of 75mg/kg, activity expressed as body weight difference. ChEMBL. 2342060
BWD (functional) = 0.2 g In vivo activity against murine MX-1 tumour system at the dose of 75mg/kg, activity expressed as body weight difference. ChEMBL. 2342060
BWD (functional) = 0.3 g In vivo activity against murine MX-1 tumour system at the dose of 37.5mg/kg, activity expressed as body weight difference. ChEMBL. 2342060
BWD (functional) = 0.3 g In vivo activity against murine MX-1 tumour system at the dose of 37.5mg/kg, activity expressed as body weight difference. ChEMBL. 2342060
BWD (functional) = 0.4 g In vivo activity against murine M5076 tumour system at the dose of 25mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = 0.6 g In vivo activity against murine L1210 tumour system at the dose of 25mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = 0.6 g In vivo activity against murine L1210 tumour system at the dose of 25mg/kg, activity expressed as body weight difference ChEMBL. 2342060
BWD (functional) = 1.4 g In vivo activity against murine M5076 tumour system at the dose of 50mg/kg, activity expressed as body weight difference ChEMBL. 2342060
K obs (ADMET) = 0.0044 min-1 Effect of pH on the hydrolysis of pyridinium Moity in 0.05 M buffer concentration at the pH 6.0 ChEMBL. 2342060
K obs (ADMET) = 0.0052 min-1 Effect of phosphate buffer concentration on the hydrolysis of alpha Fluoropyridinium Moity at the concentration of 0.02M, pH 6.5, 25 degree C. ChEMBL. 2342060
K obs (ADMET) = 0.007 min-1 Effect of Ionic strength (1.0M NaCl)on the hydrolysis of pyridinium Moity in 0.02 M buffer concentration, pH 7.4,25 degree C ChEMBL. 2342060
K obs (ADMET) = 0.0072 min-1 Effect of phosphate buffer on the hydrolysis of alpha Fluoropyridinium Moity at the concentration of 0.05M, pH 6.5, 25 degree C ChEMBL. 2342060
K obs (ADMET) = 0.011 min-1 Effect of Ionic strength (0.50 M NaCl)on the hydrolysis of pyridinium Moity in 0.02 M buffer concentration, pH 7.4,25 degree C ChEMBL. 2342060
K obs (ADMET) = 0.0132 min-1 Effect of phosphate buffer on the hydrolysis of alpha Fluoropyridinium Moity at the concentration of 0.02M, pH 8.0, 25 degree C ChEMBL. 2342060
K obs (ADMET) = 0.0138 min-1 Effect of phosphate buffer on the hydrolysis of alpha Fluoropyridinium Moity at the concentration of 0.10M, pH 6.5, 25 degree C ChEMBL. 2342060
K obs (ADMET) = 0.0153 min-1 Effect of pH on the hydrolysis of pyridinium Moity in 0.05 M buffer concentration at the pH 6.5 ChEMBL. 2342060
K obs (ADMET) = 0.02 min-1 Effect of phosphate buffer on the hydrolysis of alpha Fluoropyridinium Moity at the concentration of 0.05M, pH 8.0,25degree C ChEMBL. 2342060
K obs (ADMET) = 0.02 min-1 Effect of Ionic strength (0.25 M NaCl)on the hydrolysis of pyridinium Moity in 0.02 M buffer concentration, pH 7.4,25 degree C ChEMBL. 2342060
K obs (ADMET) = 0.0208 min-1 Effect of pH on the hydrolysis of pyridinium Moity in 0.05 M buffer concentration at the pH 7.0 ChEMBL. 2342060
K obs (ADMET) = 0.024 min-1 Effect of Ionic strength (0.10 M NaCl)on the hydrolysis of pyridinium Moity in 0.02 M buffer concentration, pH 7.4,25 degree C ChEMBL. 2342060
K obs (ADMET) = 0.0337 min-1 Effect of pH on the hydrolysis of pyridinium Moity in 0.05 M buffer concentration at the pH 7.4 ChEMBL. 2342060
K obs (ADMET) = 0.036 min-1 Effect of phosphate buffer on the hydrolysis of alpha Fluoropyridinium Moity at the concentration of 0.10M, pH 8.0, 25 degree C. ChEMBL. 2342060
K obs (ADMET) = 0.052 min-1 Effect of pH on the hydrolysis of pyridinium Moity in 0.05 M buffer concentration at the pH 8.0 ChEMBL. 2342060
KE (functional) = -2.08 In vivo activity against murine L1210 tumour system at the dose of mg/kg, activity expressed as KE ChEMBL. 2342060
KE (functional) = -1.98 In vivo activity against murine M5076 tumour system at the dose of 25mg/kg, activity expressed as KE ChEMBL. 2342060
KE (functional) = -1.94 In vivo activity against murine L1210 tumour system at the dose of 50mg/kg, activity expressed as KE ChEMBL. 2342060
KE (functional) = -1.59 In vivo activity against murine M5076 tumour system at the dose of 50mg/kg, activity expressed as KE ChEMBL. 2342060
KE (functional) = 0.75 In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 12.5mg/kg,activity expressed as KE ChEMBL. 2342060
KE (functional) = 1.25 In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of mg/kg,activity expressed as KE ChEMBL. 2342060
KE (functional) = 1.32 In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 50mg/kg,activity expressed as KE ChEMBL. 2342060
T/C (functional) = 34 % In vivo activity against murine MX-1 tumour system at the dose of 75mg/kg, activity expressed as %T/C. ChEMBL. 2342060
T/C (functional) = 34 % In vivo activity against murine MX-1 tumour system at the dose of 75mg/kg, activity expressed as %T/C. ChEMBL. 2342060
T/C (functional) = 69 % In vivo activity against murine MX-1 tumour system at the dose of 37.5mg/kg, activity expressed as %T/C. ChEMBL. 2342060
T/C (functional) = 69 % In vivo activity against murine MX-1 tumour system at the dose of 37.5mg/kg, activity expressed as %T/C. ChEMBL. 2342060
T/C (functional) = 104 % In vivo activity against murine M5076 tumour system at the dose of 25mg/kg, activity expressed as %T/C. ChEMBL. 2342060
T/C (functional) = 118 % In vivo activity against murine L1210 tumour system at the dose of 50mg/kg, activity expressed as %T/C. ChEMBL. 2342060
T/C (functional) = 118 % In vivo activity against murine L1210 tumour system at the dose of 25mg/kg, activity expressed as %T/C. ChEMBL. 2342060
T/C (functional) = 118 % In vivo activity against murine M5076 tumour system at the dose of 50mg/kg, activity expressed as %T/C. ChEMBL. 2342060
T/C (functional) = 118 % In vivo activity against murine L1210 tumour system at the dose of 50mg/kg, activity expressed as %T/C. ChEMBL. 2342060
T/C (functional) = 118 % In vivo activity against murine L1210 tumour system at the dose of 25mg/kg, activity expressed as %T/C. ChEMBL. 2342060
T/C (functional) = 141 % In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 25mg/kg,activity expressed as % T/C ChEMBL. 2342060
T/C (functional) = 141 % In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 25mg/kg,activity expressed as % T/C ChEMBL. 2342060
T/C (functional) = 149 % In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 12.5mg/kg,activity expressed as % T/C ChEMBL. 2342060
T/C (functional) = 149 % In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 12.5mg/kg,activity expressed as % T/C ChEMBL. 2342060
T/C (functional) = 157 % In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 50mg/kg,activity expressed as % T/C ChEMBL. 2342060
T/C (functional) = 157 % In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 50mg/kg,activity expressed as % T/C ChEMBL. 2342060
T1/2 (ADMET) = 13.3 min Half life of the compound at the pH 8.0 ChEMBL. 2342060
T1/2 (ADMET) = 19.25 min Half life of the compound at the buffer concentration of 0.10 M. ChEMBL. 2342060
T1/2 (ADMET) = 20.5 min Half life of the compound at the pH 7.4 ChEMBL. 2342060
T1/2 (ADMET) = 29.1 min Half life of the compound at the ionic strength 0.10 M NaCl ChEMBL. 2342060
T1/2 (ADMET) = 33.8 min Half life of the compound at the pH 7.0 ChEMBL. 2342060
T1/2 (ADMET) = 33.9 min Half life of the compound at the ionic strength 0.10 M NaCl ChEMBL. 2342060
T1/2 (ADMET) = 34.65 min Half life of the compound at the buffer concentration of 0.05 M. ChEMBL. 2342060
T1/2 (ADMET) = 45.3 min Half life of the compound at the pH 6.5 ChEMBL. 2342060
T1/2 (ADMET) = 50.3 min Half life of the compound at the buffer concentration of 0.10 M. ChEMBL. 2342060
T1/2 (ADMET) = 52.5 min Half life of the compound at the buffer concentration of 0.02 M. ChEMBL. 2342060
T1/2 (ADMET) = 63.2 min Half life of the compound at the ionic strength 0.50 M NaCl ChEMBL. 2342060
T1/2 (ADMET) = 96.2 min Half life of the compound at the concentration of 0.02 M. ChEMBL. 2342060
T1/2 (ADMET) = 99.1 min Half life of the compound at the ionic strength 1.0 M NaCl ChEMBL. 2342060
T1/2 (ADMET) = 133.3 min Half life of the compound at the concentration of 0.02 M. ChEMBL. 2342060
T1/2 (ADMET) = 157.5 min Half life of the compound at the pH 6.0 ChEMBL. 2342060
TDS (functional) = 0 In vivo activity against murine L1210 tumour system at the dose of 100mg/kg, activity expressed as TDS; 0/6 ChEMBL. 2342060
TDS (functional) = 0 In vivo activity against murine MX-1 tumour system at the dose of 150mg/kg, activity expressed as TDS; 0/6 ChEMBL. 2342060
TDS (functional) = 1 In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 100mg/kg,activity expressed as TDS; 1/6 ChEMBL. 2342060
TDS (functional) = 4 In vivo activity against murine MX-1 tumour system at the dose of 75mg/kg, activity expressed as TDS; 4/6 ChEMBL. 2342060
TDS (functional) = 4 In vivo activity against murine MX-1 tumour system at the dose of 37.5mg/kg, activity expressed as TDS; 4/6 ChEMBL. 2342060
TDS (functional) = 5 In vivo activity against murine L1210 tumour system at the dose of 50mg/kg, activity expressed as TDS; 5/6 ChEMBL. 2342060
TDS (functional) = 6 In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 50mg/kg,activity expressed as TDS; 6/6 ChEMBL. 2342060
TDS (functional) = 6 In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 25mg/kg,activity expressed as TDS; 6/6 ChEMBL. 2342060
TDS (functional) = 6 In vivo activity against P388 Lymphocytic Leukemia in CD2F1 mice at the dose of 12.5mg/kg,activity expressed as TDS; 6/6 ChEMBL. 2342060
TDS (functional) = 6 In vivo activity against murine L1210 tumour system at the dose of 25mg/kg, activity expressed as TDS; 6/6 ChEMBL. 2342060
TDS (functional) = 6 In vivo activity against murine M5076 tumour system at the dose of 100mg/kg, activity expressed as TDS; 6/10 ChEMBL. 2342060
TDS (functional) = 10 In vivo activity against murine M5076 tumour system at the dose of 50mg/kg, activity expressed as TDS; 10/10 ChEMBL. 2342060
TDS (functional) = 10 In vivo activity against murine M5076 tumour system at the dose of 25mg/kg, activity expressed as TDS; 10/10 ChEMBL. 2342060

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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