Detailed information for compound 1054317

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.392 | Formula: C19H21F3N4
  • H donors: 1 H acceptors: 2 LogP: 2.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCn1nc(c(c1c1cc(F)cc(c1)F)C)CN[C@H]1CC[C@H](C1)F
  • InChi: 1S/C19H21F3N4/c1-12-18(11-24-17-4-3-14(20)10-17)25-26(6-2-5-23)19(12)13-7-15(21)9-16(22)8-13/h7-9,14,17,24H,2-4,6,10-11H2,1H3/t14-,17+/m1/s1
  • InChiKey: LJTOZIFFXNLWEQ-PBHICJAKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References
Homo sapiens opiate receptor-like 1 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus neuroligin 0.027 0.1626 0.1622
Loa Loa (eye worm) hypothetical protein 0.1596 1 1
Leishmania major trypanothione reductase 0.0041 0.0185 0.6608
Loa Loa (eye worm) acetylcholinesterase 1 0.1596 1 1
Loa Loa (eye worm) carboxylesterase 0.027 0.1626 0.1622
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0012 0.0008
Brugia malayi Carboxylesterase family protein 0.027 0.1626 0.1622
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0014 0.0014 0.0054
Toxoplasma gondii thioredoxin reductase 0.0041 0.0185 1
Echinococcus multilocularis neuroligin 0.027 0.1626 0.1622
Brugia malayi Thioredoxin reductase 0.0041 0.0185 0.018
Mycobacterium tuberculosis Probable reductase 0.0094 0.0519 0.3194
Loa Loa (eye worm) hypothetical protein 0.027 0.1626 0.1622
Loa Loa (eye worm) carboxylesterase 0.027 0.1626 0.1622
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.0227 0.1329
Echinococcus multilocularis BC026374 protein (S09 family) 0.027 0.1626 0.1622
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.027 0.1626 0.1622
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0204 0.02
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0014 0.0014 0.0082
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0204 0.02
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0227 0.8231
Trypanosoma cruzi trypanothione reductase, putative 0.0041 0.0185 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0055 0.0273 0.0268
Echinococcus granulosus BC026374 protein S09 family 0.027 0.1626 0.1622
Echinococcus granulosus family S9 non peptidase ue S09 family 0.027 0.1626 0.1622
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0227 0.374
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0036 0.015 0.0853
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.0273 0.1615
Trichomonas vaginalis glutathione reductase, putative 0.0014 0.0014 0.0009
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0227 0.1395
Brugia malayi TAR-binding protein 0.0073 0.0384 0.038
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0384 0.038
Echinococcus granulosus acetylcholinesterase 0.1596 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0014 0.0014 0.0082
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.0384 0.038
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0014 0.0014 0.0082
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0014 0.0014 0.0082
Brugia malayi hypothetical protein 0.027 0.1626 0.1622
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0014 0.0014 0.0054
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0014 0.0014 0.0082
Echinococcus multilocularis acetylcholinesterase 0.1596 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.027 0.1626 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0227 0.8231
Plasmodium vivax acyl-CoA synthetase, putative 0.0036 0.015 0.7998
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0186 0.1076
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0014 0.0012 0.0008
Loa Loa (eye worm) oxidoreductase 0.0014 0.0012 0.0008
Echinococcus multilocularis carboxylesterase 5A 0.1596 1 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0014 0.0012 0.0076
Echinococcus multilocularis para nitrobenzyl esterase 0.027 0.1626 0.1622
Loa Loa (eye worm) hypothetical protein 0.0036 0.015 0.0145
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0014 0.0014 0.0082
Trichomonas vaginalis spcc417.12 protein, putative 0.027 0.1626 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.015 0.0923
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0041 0.0185 0.1135
Onchocerca volvulus 0.027 0.1626 1
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0014 0.0012 0.0076
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0014 0.0014 0.0082
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0384 0.038
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.0273 0.0268
Loa Loa (eye worm) hypothetical protein 0.0048 0.0227 0.0222
Trichomonas vaginalis mercuric reductase, putative 0.0014 0.0014 0.0009
Echinococcus granulosus tm gpcr rhodopsin 0.0636 0.3942 0.3939
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0014 0.0012 0.0076
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.0008
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.027 0.1626 1
Trypanosoma brucei trypanothione reductase 0.0041 0.0185 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0094 0.0519 0.3194
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.0227 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.027 0.1626 0.1622
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0012 0.0008
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0014 0.0014 0.0085
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0138 0.0847
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0012 0.0008
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0138 0.0847
Schistosoma mansoni acetylcholinesterase 0.027 0.1626 0.1622
Loa Loa (eye worm) carboxylesterase 0.1596 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0094 0.0519 0.3194
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0204 0.02
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0014 0.0012 0.0008
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.023 0.0226
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0014 0.0014 0.0009
Onchocerca volvulus 0.027 0.1626 1
Brugia malayi glutathione reductase 0.0041 0.0185 0.018
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0014 0.0014 0.0054
Loa Loa (eye worm) hypothetical protein 0.027 0.1626 0.1622
Loa Loa (eye worm) hypothetical protein 0.027 0.1626 0.1622
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.0227 0.1329
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0014 0.0014 0.0082
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0012 0.0076
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.027 0.1626 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0012 0.0076
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0384 0.038
Brugia malayi Carboxylesterase family protein 0.027 0.1626 0.1622
Echinococcus granulosus carboxylesterase 5A 0.1596 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.027 0.1626 1
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0012 0.0008
Onchocerca volvulus 0.0048 0.0227 0.1329
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0055 0.0273 0.0268
Plasmodium vivax glutathione reductase, putative 0.0041 0.0185 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0014 0.0014 0.0009
Loa Loa (eye worm) hypothetical protein 0.027 0.1626 0.1622
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0014 0.0014 0.0082
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0014 0.0014 0.0082
Loa Loa (eye worm) hypothetical protein 0.027 0.1626 0.1622
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0014 0.0014 0.0009
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0014 0.0012 0.0076
Brugia malayi Carboxylesterase family protein 0.1596 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0014 0.0014 0.0082
Loa Loa (eye worm) hypothetical protein 0.0048 0.0227 0.0222
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0105 0.0586 1
Onchocerca volvulus 0.027 0.1626 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0094 0.0519 0.3194
Schistosoma mansoni acetyl-CoA synthetase 0.0014 0.0012 0.0008
Loa Loa (eye worm) hypothetical protein 0.0036 0.015 0.0145
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0014 0.0014 0.0009
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0014 0.0014 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0014 0.0014 0.0082
Mycobacterium tuberculosis Probable dehydrogenase 0.0094 0.0519 0.3194
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0014 0.0014 0.0009
Echinococcus granulosus tar DNA binding protein 0.0073 0.0384 0.038
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0014 0.0014 0.0009
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0227 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0014 0.0014 0.0082
Echinococcus granulosus acetylcholinesterase 0.1596 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0138 0.0847
Giardia lamblia NADH oxidase lateral transfer candidate 0.0014 0.0014 0.5
Plasmodium falciparum glutathione reductase 0.0041 0.0185 1
Loa Loa (eye worm) hypothetical protein 0.027 0.1626 0.1622
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0384 0.038
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0138 0.0847
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0014 0.0012 0.0008
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0014 0.0012 0.0076
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0014 0.0014 0.0082
Loa Loa (eye worm) hypothetical protein 0.0036 0.015 0.0145
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0094 0.0519 0.884
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0227 0.374
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0036 0.015 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.027 0.1626 0.1622
Loa Loa (eye worm) hypothetical protein 0.0036 0.015 0.0145
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0227 0.0222
Mycobacterium ulcerans carboxylesterase, LipT 0.027 0.1626 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0014 0.0012 0.0008
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0227 1
Onchocerca volvulus 0.027 0.1626 1
Plasmodium vivax thioredoxin reductase, putative 0.0041 0.0185 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0105 0.0586 0.3603
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0227 0.8231
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0094 0.0519 0.3194
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0186 0.1076
Echinococcus granulosus thioredoxin glutathione reductase 0.0041 0.0185 0.018
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0105 0.0586 0.3603
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.0384 0.038
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0227 0.1329
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0055 0.0273 0.1679
Loa Loa (eye worm) TAR-binding protein 0.0073 0.0384 0.038
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0636 0.3942 0.3939
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.0273 0.1615
Toxoplasma gondii NADPH-glutathione reductase 0.0014 0.0014 0.0082
Trypanosoma cruzi trypanothione reductase, putative 0.0014 0.0014 0.0082
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0105 0.0586 0.3603
Loa Loa (eye worm) hypothetical protein 0.0048 0.0227 0.0222
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.0227 0.1329
Brugia malayi RNA binding protein 0.0073 0.0384 0.038
Brugia malayi Carboxylesterase family protein 0.027 0.1626 0.1622
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0012 0.0076
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0014 0.0012 0.0008
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0014 0.0012 0.0076
Echinococcus multilocularis thioredoxin glutathione reductase 0.0041 0.0185 0.018
Onchocerca volvulus 0.027 0.1626 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0384 0.038
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0014 0.0012 0.0008
Loa Loa (eye worm) thioredoxin reductase 0.0041 0.0185 0.018
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0227 0.0222
Echinococcus granulosus para nitrobenzyl esterase 0.027 0.1626 0.1622
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0014 0.0014 0.0082
Echinococcus multilocularis acetylcholinesterase 0.1596 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1596 1 1
Echinococcus multilocularis tar DNA binding protein 0.0073 0.0384 0.038
Schistosoma mansoni gliotactin 0.027 0.1626 0.1622
Loa Loa (eye worm) hypothetical protein 0.027 0.1626 0.1622
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0249 0.0245
Loa Loa (eye worm) hypothetical protein 0.0039 0.0167 0.0163
Schistosoma mansoni BC026374 protein (S09 family) 0.027 0.1626 0.1622
Mycobacterium ulcerans hypothetical protein 0.0048 0.0227 0.1329
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0227 0.1329
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0014 0.0014 0.0054
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.023 0.0226
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0227 0.0222
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0204 0.02
Plasmodium falciparum thioredoxin reductase 0.0041 0.0185 1
Treponema pallidum NADH oxidase 0.0014 0.0014 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.027 0.1626 0.1622
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0014 0.0014 0.0009
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0012 0.0076
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.0227 0.1395
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.0227 0.1329
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0014 0.0014 0.0082
Plasmodium falciparum glutathione reductase 0.0014 0.0014 0.0082
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0014 0.0014 0.0082
Onchocerca volvulus 0.0018 0.0036 0.0146
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0014 0.0012 0.0076
Loa Loa (eye worm) hypothetical protein 0.0036 0.015 0.0145
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0055 0.0273 0.0268
Plasmodium falciparum acyl-CoA synthetase 0.0036 0.015 0.7998
Loa Loa (eye worm) glutathione reductase 0.0041 0.0185 0.018
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0055 0.0273 1
Brugia malayi Carboxylesterase family protein 0.027 0.1626 0.1622
Plasmodium falciparum thioredoxin reductase 0.0014 0.0014 0.0082
Loa Loa (eye worm) RNA binding protein 0.0073 0.0384 0.038
Schistosoma mansoni neuroligin 3 (S09 family) 0.027 0.1626 0.1622
Loa Loa (eye worm) hypothetical protein 0.1596 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0227 0.1329
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0014 0.0014 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.0008

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 17 % Reversal of ORL1 agonist-induced locomotor activity in mouse at 3 mg/kg, po after 60 mins ChEMBL. 19564110
Activity (functional) = 81 % Reversal of ORL1 agonist-induced locomotor activity in mouse at 10 mg/kg, po after 60 mins ChEMBL. 19564110
Activity (functional) = 112 % Reversal of ORL1 agonist-induced locomotor activity in mouse at 30 mg/kg, po after 60 mins ChEMBL. 19564110
Cp (ADMET) = 0.016 uM Plasma concentration in mouse at 3 mg/kg, po ChEMBL. 19564110
Cp (ADMET) = 0.315 uM Plasma concentration in mouse at 10 mg/kg, po ChEMBL. 19564110
Cp (ADMET) = 1.627 uM Plasma concentration in mouse at 30 mg/kg, po ChEMBL. 19564110
Drug uptake (ADMET) = 0.035 nmol Drug level in mouse brain assessed per gram of tissue at 3 mg/kg, po after 60 mins ChEMBL. 19564110
Drug uptake (ADMET) = 0.516 nmol Drug level in mouse brain assessed per gram of tissue at 10 mg/kg, po after 60 mins ChEMBL. 19564110
Drug uptake (ADMET) = 3.017 nmol Drug level in mouse brain assessed per gram of tissue at 30 mg/kg, po after 60 mins ChEMBL. 19564110
IC50 (functional) = 4.6 nM Antagonist activity at ORL1 receptor by [35S]GTPgammaS binding assay ChEMBL. 19564110
IC50 (binding) = 8.2 nM Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor ChEMBL. 19564110
IC50 (binding) = 9500 nM Displacement of [35S]MK499 from human ERG expressed in HEK293 cells overexpressing Ikr channel protein ChEMBL. 19564110
IC50 (binding) = 9800 nM Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells ChEMBL. 19564110
IC50 (binding) > 10000 nM Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cells ChEMBL. 19564110
IC50 (binding) > 10000 nM Displacement of [3H]naltrindole from human cloned delta opioid receptor expressed in CHO cells ChEMBL. 19564110
Stability (ADMET) = 77 % Metabolic stability in cryopreserved human hepatocytes after 30 mins ChEMBL. 19564110

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

1 literature reference was collected for this gene.

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