Detailed information for compound 604168

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.404 | Formula: C23H18F3N3O
  • H donors: 1 H acceptors: 0 LogP: 5.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1C=NN=c1cc(C)[nH]c3c1ccc(c3)C(F)(F)F)cccc2
  • InChi: 1S/C23H18F3N3O/c1-14-11-21(18-9-8-16(23(24,25)26)12-20(18)28-14)29-27-13-19-17-6-4-3-5-15(17)7-10-22(19)30-2/h3-13H,1-2H3,(H,28,29)
  • InChiKey: VGJADZWVMMDJSF-UHFFFAOYSA-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
Loa Loa (eye worm) hypothetical protein 0.0132 0.1164 0.1239
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0078 0.0442 0.1741
Brugia malayi Carboxyl transferase domain containing protein 0.0197 0.2019 0.5079
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0091 0.0616 0.1528
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0091 0.0616 0.0616
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0091 0.0616 0.0613
Onchocerca volvulus Bile acid receptor homolog 0.0091 0.0616 0.3057
Brugia malayi Steroid receptor seven-up type 2 0.0091 0.0616 0.1528
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0091 0.0616 0.0649
Loa Loa (eye worm) hypothetical protein 0.0058 0.0176 0.0175
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0058 0.0176 0.0413
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0058 0.0176 0.0137
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0078 0.0442 0.0425
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0048 0.0049 0.0049
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0078 0.0442 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0204 0.2113 1
Schistosoma mansoni voltage-gated cation channel 0.0058 0.0176 0.0176
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0148 0.1367 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0091 0.0616 0.0613
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0078 0.0442 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0078 0.0442 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.0616 0.0649
Trypanosoma brucei acetyl-CoA carboxylase 0.0204 0.2113 1
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0058 0.0176 0.0137
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0078 0.0442 0.0442
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0747 0.9307 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0078 0.0442 0.0425
Loa Loa (eye worm) hypothetical protein 0.0048 0.0049 0.0039
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0078 0.0442 0.0442
Echinococcus multilocularis voltage dependent calcium channel 0.0058 0.0176 0.0137
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0091 0.0616 0.0613
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0078 0.0442 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0091 0.0616 0.0613
Loa Loa (eye worm) hypothetical protein 0.0091 0.0616 0.0649
Brugia malayi photoreceptor-specific nuclear receptor 0.0091 0.0616 0.1528
Schistosoma mansoni thyroid hormone receptor 0.0371 0.4327 0.4327
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0091 0.0616 0.1528
Loa Loa (eye worm) hypothetical protein 0.0048 0.0049 0.0039
Brugia malayi Nuclear hormone receptor-like 1 0.0249 0.2706 0.682
Loa Loa (eye worm) matrixin family protein 0.0185 0.1861 0.1989
Schistosoma mansoni hypothetical protein 0.028 0.3124 0.3124
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0078 0.0442 0.1741
Schistosoma mansoni RAR-like nuclear receptor 0.0091 0.0616 0.0616
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0204 0.2113 0.223
Leishmania major acetyl-CoA carboxylase, putative 0.0204 0.2113 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0148 0.1367 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0091 0.0616 0.1528
Brugia malayi nuclear hormone receptor 0.0091 0.0616 0.1528
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0078 0.0442 1
Echinococcus granulosus voltage dependent calcium channel 0.0058 0.0176 0.0137
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0048 0.0049 0.0049
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0058 0.0176 0.0137
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0058 0.0176 0.0137
Brugia malayi Matrixin family protein 0.0185 0.1861 0.4682
Loa Loa (eye worm) hypothetical protein 0.0091 0.0616 0.0649
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0091 0.0616 0.0616
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0091 0.0616 0.1528
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0058 0.0176 0.0176
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0091 0.0616 0.0613
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0091 0.0616 0.1528
Mycobacterium ulcerans pyruvate carboxylase 0.0078 0.0442 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0371 0.4327 0.4621
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0091 0.0616 0.0613
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.023 0.2461 0.2605
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0091 0.0616 0.0649
Echinococcus multilocularis voltage dependent calcium channel 0.0058 0.0176 0.0137
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.028 0.3124 0.3322
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0132 0.1164 0.1164
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0091 0.0616 0.0649
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0747 0.9307 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0058 0.0176 0.0137
Loa Loa (eye worm) hypothetical protein 0.0091 0.0616 0.0649
Schistosoma mansoni retinoic acid receptor RXR 0.0091 0.0616 0.0616
Loa Loa (eye worm) matrixin family protein 0.0082 0.0505 0.0529
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0091 0.0616 0.0613
Loa Loa (eye worm) hypothetical protein 0.0244 0.2638 0.2825
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0091 0.0616 0.0613
Brugia malayi steroid hormone receptor 0.0091 0.0616 0.1528
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.028 0.3124 0.3322
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0747 0.9307 0.9307
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0091 0.0616 0.3057
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0091 0.0616 0.0649
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0091 0.0616 0.0649
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0091 0.0616 0.1528
Loa Loa (eye worm) steroid hormone receptor 0.0091 0.0616 0.0649
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0091 0.0616 0.0613
Brugia malayi ecdysteroid receptor 0.0091 0.0616 0.1528
Schistosoma mansoni nuclear hormone receptor 0.0091 0.0616 0.0616
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0091 0.0616 0.1528
Brugia malayi hypothetical protein 0.0048 0.0049 0.0092
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0091 0.0616 0.0613
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0058 0.0176 0.0176
Onchocerca volvulus Matrilysin homolog 0.0177 0.1763 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0091 0.0616 0.1528
Brugia malayi hypothetical protein 0.0344 0.3962 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0091 0.0616 0.1528
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0091 0.0616 0.0649
Schistosoma mansoni pyruvate carboxylase 0.0078 0.0442 0.0442
Brugia malayi nuclear receptor NHR-88 0.0091 0.0616 0.1528
Loa Loa (eye worm) hypothetical protein 0.0091 0.0616 0.0649
Schistosoma mansoni hypothetical protein 0.0053 0.0111 0.0111
Brugia malayi hypothetical protein 0.0048 0.0049 0.0092
Onchocerca volvulus Matrix metalloproteinase homolog 0.0082 0.0505 0.2382
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0058 0.0176 0.0137
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0091 0.0616 0.0649
Loa Loa (eye worm) hypothetical protein 0.0091 0.0616 0.0649
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0091 0.0616 0.1528
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0091 0.0616 0.1528
Trypanosoma cruzi acetyl-CoA carboxylase 0.0126 0.1085 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0091 0.0616 0.0616
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0091 0.0616 0.1528
Onchocerca volvulus 0.0091 0.0616 0.3057
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0058 0.0176 0.0137
Loa Loa (eye worm) hypothetical protein 0.0048 0.0049 0.0039
Schistosoma mansoni coup transcription factor 0.0091 0.0616 0.0616
Echinococcus granulosus FTZ F1 alpha 0.0091 0.0616 0.0613
Loa Loa (eye worm) hypothetical protein 0.0048 0.0049 0.0039
Echinococcus multilocularis ecdysone induced protein 78C 0.0091 0.0616 0.0613
Echinococcus granulosus leukotriene A 4 hydrolase 0.0747 0.9307 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0204 0.2113 1
Schistosoma mansoni thyroid hormone receptor 0.0371 0.4327 0.4327
Loa Loa (eye worm) hypothetical protein 0.0091 0.0616 0.0649
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0091 0.0616 0.0616
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0091 0.0616 0.0616
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.023 0.2461 0.2605
Brugia malayi Hemopexin family protein 0.0053 0.0111 0.0249
Brugia malayi Nuclear hormone receptor-like 1 0.0249 0.2706 0.682
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0091 0.0616 0.1528
Brugia malayi nuclear receptor RXR 0.0048 0.0049 0.0092
Onchocerca volvulus Protein ultraspiracle homolog 0.0091 0.0616 0.3057
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0091 0.0616 0.0613
Loa Loa (eye worm) hypothetical protein 0.0048 0.0049 0.0039
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0078 0.0442 1
Echinococcus granulosus ecdysone induced protein 78C 0.0091 0.0616 0.0613
Loa Loa (eye worm) hypothetical protein 0.0091 0.0616 0.0649
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0204 0.2113 0.223
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0197 0.2019 0.2158
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0091 0.0616 0.0616
Brugia malayi Nuclear hormone receptor-like 1 0.0292 0.3273 0.8256
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0091 0.0616 0.0613
Echinococcus multilocularis FTZ F1 alpha 0.0091 0.0616 0.0613
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0091 0.0616 0.0613
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0249 0.2706 0.2898
Loa Loa (eye worm) calcium channel 0.0058 0.0176 0.0175
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0078 0.0442 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.0204 0.2113 0.2113
Schistosoma mansoni steroid hormone receptor ad4bp 0.0091 0.0616 0.0616
Chlamydia trachomatis biotin carboxylase 0.0071 0.0347 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 1 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 4 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 6.68 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 8.24 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 10.22 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 92 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 0.75 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 0 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 1 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 4 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 92 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 5.98 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 1.03648 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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

Bibliographic References

1 literature reference was collected for this gene.

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