Detailed information for compound 336325

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.403 | Formula: C21H21FN2O
  • H donors: 0 H acceptors: 1 LogP: 3.92 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)c1oc(c(c1)c1ccncc1)c1ccc(cc1)F
  • InChi: 1S/C21H21FN2O/c1-24-12-8-16(9-13-24)20-14-19(15-6-10-23-11-7-15)21(25-20)17-2-4-18(22)5-3-17/h2-7,10-11,14,16H,8-9,12-13H2,1H3
  • InChiKey: SEUSQHGEXNTGPG-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
Eimeria tenella cGMP-dependent protein kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Babesia bovis cGMP dependent protein kinase Get druggable targets OG5_127599 All targets in OG5_127599
Schistosoma japonicum cGMP-dependent protein kinase 2, putative Get druggable targets OG5_127599 All targets in OG5_127599
Echinococcus multilocularis cGMP dependent protein kinase 1 Get druggable targets OG5_127599 All targets in OG5_127599
Plasmodium yoelii cGMP-dependent protein kinase-related Get druggable targets OG5_127599 All targets in OG5_127599
Echinococcus multilocularis cGMP dependent protein kinase 1 Get druggable targets OG5_127599 All targets in OG5_127599
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_127599 All targets in OG5_127599
Schistosoma japonicum cGMP-dependent protein kinase, isozyme 2 forms cD4/T1/T3A/T3B, putative Get druggable targets OG5_127599 All targets in OG5_127599
Loa Loa (eye worm) AGC/PKG protein kinase Get druggable targets OG5_127599 All targets in OG5_127599
Echinococcus granulosus cGMP dependent protein kinase Get druggable targets OG5_127599 All targets in OG5_127599
Schistosoma japonicum ko:K07376 protein kinase, cGMP-dependent, putative Get druggable targets OG5_127599 All targets in OG5_127599
Brugia malayi Egg laying defective protein 4 Get druggable targets OG5_127599 All targets in OG5_127599
Schistosoma japonicum ko:K07376 protein kinase, cGMP-dependent, putative Get druggable targets OG5_127599 All targets in OG5_127599
Plasmodium falciparum cGMP-dependent protein kinase Get druggable targets OG5_127599 All targets in OG5_127599
Cryptosporidium parvum cyclic nucleotide (cGMP)-dependent protein kinase with 3 cNMP binding domains and a Ser/Thr kinase domain Get druggable targets OG5_127599 All targets in OG5_127599
Plasmodium knowlesi cGMP-dependent protein kinase, putative Get druggable targets OG5_127599 All targets in OG5_127599
Echinococcus granulosus cGMP dependent protein kinase 1 Get druggable targets OG5_127599 All targets in OG5_127599
Schistosoma japonicum cGMP-dependent protein kinase, isozyme 1, putative Get druggable targets OG5_127599 All targets in OG5_127599
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_127599 All targets in OG5_127599
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127599 All targets in OG5_127599
Echinococcus granulosus cGMP dependent protein kinase 1 Get druggable targets OG5_127599 All targets in OG5_127599
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127599 All targets in OG5_127599
Schistosoma japonicum cGMP-dependent protein kinase, isozyme 1, putative Get druggable targets OG5_127599 All targets in OG5_127599
Schistosoma japonicum cGMP-dependent protein kinase, isozyme 1, putative Get druggable targets OG5_127599 All targets in OG5_127599
Theileria parva cGMP-dependent protein kinase, putative Get druggable targets OG5_127599 All targets in OG5_127599
Plasmodium berghei cGMP-dependent protein kinase Get druggable targets OG5_127599 All targets in OG5_127599
Neospora caninum AGC kinase TgPKG1, putative Get druggable targets OG5_127599 All targets in OG5_127599
Schistosoma japonicum expressed protein Get druggable targets OG5_127599 All targets in OG5_127599
Toxoplasma gondii protein kinase G AGC kinase family member PKG Get druggable targets OG5_127599 All targets in OG5_127599
Cryptosporidium hominis cGMP-dependent protein kinase Get druggable targets OG5_127599 All targets in OG5_127599

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 expressed protein 0.0032 0.0307 0.0273
Loa Loa (eye worm) hypothetical protein 0.0025 0.0217 0.0269
Loa Loa (eye worm) hypothetical protein 0.0035 0.0344 0.0605
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0344 0.0344
Mycobacterium tuberculosis Conserved protein 0.0035 0.0344 0.05
Brugia malayi Carboxylesterase family protein 0.0025 0.0217 0.0317
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.011 0.129 1
Echinococcus multilocularis cGMP dependent protein kinase 1 0.006 0.0658 0.0625
Brugia malayi Temporarily assigned gene name protein 44 0.0027 0.0235 0.0364
Brugia malayi tumor suppressor. 0.0315 0.3904 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.011 0.129 1
Mycobacterium ulcerans hypothetical protein 0.0059 0.0653 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0344 1
Onchocerca volvulus 0.0056 0.0605 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0344 1
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0344 0.2548
Brugia malayi hypothetical protein 0.0025 0.0217 0.0317
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0032 0.0307 0.0555
Loa Loa (eye worm) carboxylesterase 0.0025 0.0217 0.0269
Loa Loa (eye worm) hypothetical protein 0.0025 0.0217 0.0269
Brugia malayi Carboxylesterase family protein 0.0025 0.0217 0.0317
Brugia malayi CXXC zinc finger family protein 0.0056 0.0605 0.1336
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.011 0.129 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.011 0.129 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0025 0.0217 0.0183
Loa Loa (eye worm) hypothetical protein 0.0025 0.0217 0.0269
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0344 0.05
Loa Loa (eye worm) hypothetical protein 0.0035 0.0344 0.0605
Schistosoma mansoni hypothetical protein 0.0011 0.0035 0.0035
Leishmania major hypothetical protein, conserved 0.0024 0.0206 0.1599
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0344 0.2548
Echinococcus multilocularis microtubule associated protein 2 0.067 0.8431 0.8426
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0344 0.05
Trypanosoma brucei hypothetical protein 0.011 0.129 1
Echinococcus granulosus cGMP dependent protein kinase 1 0.006 0.0658 0.0625
Echinococcus granulosus carboxylesterase 5A 0.0149 0.1798 0.1769
Echinococcus granulosus protein quaking 0.0027 0.0234 0.02
Schistosoma mansoni cpg binding protein 0.0059 0.0645 0.0645
Echinococcus granulosus microtubule associated protein 2 0.067 0.8431 0.8426
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.011 0.129 1
Echinococcus multilocularis expressed conserved protein 0.006 0.0658 0.0625
Brugia malayi Egg laying defective protein 4 0.006 0.0658 0.1474
Echinococcus granulosus mixed lineage leukemia protein mll 0.0014 0.0072 0.0037
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0206 0.1523
Echinococcus multilocularis carboxylesterase 5A 0.0149 0.1798 0.1769
Brugia malayi beta-lactamase 0.0035 0.0344 0.0651
Mycobacterium ulcerans lipase LipD 0.0035 0.0344 0.2921
Echinococcus multilocularis BC026374 protein (S09 family) 0.0025 0.0217 0.0183
Brugia malayi F/Y-rich N-terminus family protein 0.0017 0.0112 0.0042
Schistosoma mansoni serine/threonine protein kinase 0.006 0.0658 0.0658
Mycobacterium ulcerans beta-lactamase 0.0035 0.0344 0.2921
Loa Loa (eye worm) hypothetical protein 0.0027 0.0235 0.0316
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0149 0.1798 0.1798
Brugia malayi beta-lactamase family protein 0.0035 0.0344 0.0651
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0032 0.0298 0.2182
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0344 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0344 0.0651
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0032 0.0298 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0014 0.0072 0.0072
Schistosoma mansoni gliotactin 0.0025 0.0217 0.0217
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0344 0.05
Echinococcus granulosus cpg binding protein 0.0059 0.0645 0.0613
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0344 0.05
Trichomonas vaginalis spcc417.12 protein, putative 0.0025 0.0217 0.5579
Loa Loa (eye worm) carboxylesterase 0.0025 0.0217 0.0269
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0466 0.0466
Loa Loa (eye worm) hypothetical protein 0.0035 0.0344 0.0605
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0466 0.0925
Trichomonas vaginalis rotamase, putative 0.0032 0.0298 0.8386
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.011 0.129 1
Echinococcus multilocularis cGMP dependent protein kinase 1 0.006 0.0658 0.0625
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.2763 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.1798 0.4442
Toxoplasma gondii peptidylprolyl isomerase 0.0032 0.0298 0.2273
Loa Loa (eye worm) hypothetical protein 0.0035 0.0344 0.0605
Schistosoma mansoni hypothetical protein 0.0793 1 1
Loa Loa (eye worm) AGC/PKG protein kinase 0.006 0.0658 0.1432
Mycobacterium leprae Probable lipase LipE 0.0035 0.0344 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0014 0.0072 0.0037
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0466 0.0432
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0344 0.2921
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0466 0.0432
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.011 0.129 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0344 0.0605
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0344 0.2921
Onchocerca volvulus 0.0035 0.0344 0.3281
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.011 0.129 1
Schistosoma mansoni hypothetical protein 0.033 0.4098 0.4098
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0344 0.2548
Echinococcus granulosus acetylcholinesterase 0.0149 0.1798 0.1769
Loa Loa (eye worm) hypothetical protein 0.0025 0.0217 0.0269
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0344 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0025 0.0217 0.0183
Brugia malayi hypothetical protein 0.0024 0.0206 0.0289
Echinococcus granulosus para nitrobenzyl esterase 0.0025 0.0217 0.0183
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.006 0.0658 0.5225
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0344 0.031
Schistosoma mansoni hypothetical protein 0.0027 0.0234 0.0234
Trypanosoma brucei calpain, putative 0.011 0.129 1
Echinococcus granulosus BC026374 protein S09 family 0.0025 0.0217 0.0183
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0344 0.05
Toxoplasma gondii histone lysine methyltransferase SET1 0.0106 0.124 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0344 1
Plasmodium falciparum cGMP-dependent protein kinase 0.006 0.0658 1
Brugia malayi Carboxylesterase family protein 0.0149 0.1798 0.4469
Schistosoma mansoni hypothetical protein 0.033 0.4098 0.4098
Schistosoma mansoni serine/threonine protein kinase 0.006 0.0658 0.0658
Trichomonas vaginalis esterase, putative 0.0035 0.0344 1
Brugia malayi Carboxylesterase family protein 0.0025 0.0217 0.0317
Loa Loa (eye worm) hypothetical protein 0.0035 0.0344 0.0605
Loa Loa (eye worm) hypothetical protein 0.0025 0.0217 0.0269
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0017 0.0115 0.008
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0466 0.0432
Toxoplasma gondii ABC1 family protein 0.0035 0.0344 0.2654
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0206 0.1462
Loa Loa (eye worm) hypothetical protein 0.0024 0.0206 0.0241
Brugia malayi hypothetical protein 0.0027 0.0235 0.0364
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.011 0.129 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0344 0.05
Trichomonas vaginalis rotamase, putative 0.0032 0.0307 0.8723
Trypanosoma brucei calpain-like protein, putative 0.011 0.129 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.0217 0.0217
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0344 0.05
Echinococcus granulosus acetylcholinesterase 0.0149 0.1798 0.1769
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.0217 0.0217
Loa Loa (eye worm) hypothetical protein 0.0025 0.0217 0.0269
Echinococcus granulosus neuroligin 0.0025 0.0217 0.0183
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0344 0.0605
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0206 0.1462
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0344 0.5
Brugia malayi Carboxylesterase family protein 0.0025 0.0217 0.0317
Echinococcus multilocularis acetylcholinesterase 0.0149 0.1798 0.1769
Trypanosoma cruzi calpain cysteine peptidase, putative 0.011 0.129 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.011 0.129 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0466 0.0432
Schistosoma mansoni hypothetical protein 0.0027 0.0234 0.0234
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0466 0.0466
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0466 0.097
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0118 0.14 0.14
Schistosoma mansoni acetylcholinesterase 0.0025 0.0217 0.0217
Onchocerca volvulus 0.0035 0.0344 0.3281
Loa Loa (eye worm) CXXC zinc finger family protein 0.0056 0.0605 0.1293
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0014 0.0072 0.0037
Echinococcus granulosus hypothetical protein 0.0027 0.0234 0.02
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.0217 0.0217
Schistosoma mansoni cpg binding protein 0.0056 0.0605 0.0605
Loa Loa (eye worm) carboxylesterase 0.0149 0.1798 0.4442
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0025 0.0217 0.5579
Echinococcus multilocularis cpg binding protein 0.0059 0.0645 0.0613
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0032 0.0298 0.2182
Leishmania major hypothetical protein, conserved 0.0035 0.0344 0.2667
Brugia malayi Carboxylesterase family protein 0.0149 0.1798 0.4469
Echinococcus multilocularis acetylcholinesterase 0.0149 0.1798 0.1769
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0344 0.0344
Brugia malayi beta-lactamase family protein 0.0035 0.0344 0.0651
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.001 0.0021 0.016
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0466 0.0466
Loa Loa (eye worm) hypothetical protein 0.0149 0.1798 0.4442
Mycobacterium tuberculosis Conserved protein 0.0035 0.0344 0.05
Wolbachia endosymbiont of Brugia malayi parvulin-like peptidyl-prolyl isomerase, PPID 0.001 0.0021 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0025 0.0217 0.0183
Echinococcus multilocularis protein quaking 0.0027 0.0234 0.02
Loa Loa (eye worm) beta-lactamase 0.0035 0.0344 0.0605
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0206 0.1462
Schistosoma mansoni BC026374 protein (S09 family) 0.0025 0.0217 0.0217
Echinococcus multilocularis geminin 0.033 0.4098 0.4077
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.011 0.129 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.011 0.129 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.011 0.129 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0032 0.0298 0.2182
Echinococcus multilocularis dnaJ subfamily B 0.0793 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0025 0.0217 0.0217
Echinococcus granulosus cGMP dependent protein kinase 0.006 0.0658 0.0625
Echinococcus granulosus expressed protein 0.0032 0.0307 0.0273
Schistosoma mansoni rotamase 0.0032 0.0307 0.0307
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0017 0.0115 0.008
Loa Loa (eye worm) tumor suppressor 0.0315 0.3904 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0014 0.0072 0.0037
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0344 0.05
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0032 0.0298 0.2307
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0344 1
Echinococcus granulosus geminin 0.033 0.4098 0.4077
Echinococcus granulosus cGMP dependent protein kinase 1 0.006 0.0658 0.0625
Schistosoma mansoni microtubule-associated protein tau 0.067 0.8431 0.8431
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0344 0.031
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.011 0.129 1
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0032 0.0307 0.0508
Loa Loa (eye worm) acetylcholinesterase 1 0.0149 0.1798 0.4442
Mycobacterium ulcerans hypothetical protein 0.0035 0.0344 0.2921
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0307 0.8723
Onchocerca volvulus 0.0035 0.0344 0.3281
Echinococcus multilocularis neuroligin 0.0025 0.0217 0.0183
Schistosoma mansoni cpg binding protein 0.0059 0.0645 0.0645
Loa Loa (eye worm) hypothetical protein 0.0025 0.0217 0.0269

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) < 50 % Anticoccidial activity (percent reduction in oocyst production) against Eimeria tenella in white leghorn chickens at 100 ppm ChEMBL. 15922595
Activity (functional) = 79 % Anticoccidial activity (percent reduction in oocyst production) against Eimeria acervulina in white leghorn chickens at 100 ppm; Range= 50-79 % ChEMBL. 15922595
IC50 (binding) = 2.1 nM In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase ChEMBL. 15922595
IC50 (binding) = 2.1 nM In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase ChEMBL. 15922595

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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