Detailed information for compound 1504991

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.543 | Formula: C23H26N4O2S
  • H donors: 4 H acceptors: 3 LogP: 2.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1csc(n1)N)Nc1ccc(cc1)C[C@@H]1CC[C@@H](N1)[C@@H](c1ccccc1)O
  • InChi: 1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
  • InChiKey: BDYLGPUIUMBDQP-CZTZKLFOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor beta 3 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens calcium channel, voltage-dependent, L type, alpha 1C subunit Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Muscle calcium channel subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Toxoplasma gondii hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04850 calcium channel, voltage-dependent, L type, alpha 1C subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent N-type calcium channel subunit alpha-1B, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
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 Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04849 calcium channel, voltage-dependent, N type, alpha 1B subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) voltage-dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni voltage-gated cation channel Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Trypanosoma congolense Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Neospora caninum hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Probable voltage-dependent R-type calcium channel subunit alpha-1E, putative Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei gambiense calcium channel protein, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04344 calcium channel, voltage-dependent, P/Q type, alpha 1A subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel Cav2A Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04853 calcium channel, voltage-dependent, L type, alpha 1F subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Toxoplasma gondii transporter, cation channel family protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel Cav1 Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans Type I modular polyketide synthase 0.0382 0.4982 0.6023
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0357 0.4614 0.5211
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0096 0.0785 0.9994
Loa Loa (eye worm) hypothetical protein 0.0073 0.045 0.0439
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.012 0.1139 0.1198
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0096 0.0785 0.0723
Echinococcus granulosus serotonin transporter 0.0073 0.045 0.5736
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0217 0.2565 0.3095
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0382 0.4982 0.6312
Mycobacterium ulcerans polyketide synthase 0.0405 0.5331 0.6522
Loa Loa (eye worm) hypothetical protein 0.0059 0.0238 0.0196
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 0.045 0.344
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.045 0.0439
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0096 0.0785 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0382 0.4982 0.6023
Echinococcus multilocularis voltage dependent calcium channel 0.0096 0.0785 0.9994
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0096 0.0785 0.9994
Mycobacterium ulcerans polyketide synthase MbtD 0.0117 0.1102 0.0454
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0193 0.2211 0.3874
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0405 0.5331 0.6776
Echinococcus granulosus voltage dependent calcium channel 0.0096 0.0785 0.9994
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0047 0.0067 0.0855
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0405 0.5331 0.6776
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0047 0.0067 0.0855
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0093 0.0748 0.0678
Loa Loa (eye worm) fatty acid synthase 0.0377 0.4908 0.5548
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0382 0.4982 0.6312
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0096 0.0785 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0382 0.4982 0.6023
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0096 0.0785 0.6998
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0096 0.0785 0.0722
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0096 0.0785 0.9994
Mycobacterium tuberculosis Polyketide synthase Pks2 0.037 0.4811 0.6084
Mycobacterium ulcerans polyketide synthase Pks9 0.0252 0.3084 0.3299
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 0.045 0.344
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0096 0.0785 0.7003
Echinococcus multilocularis voltage dependent calcium channel 0.0096 0.0785 0.9994
Loa Loa (eye worm) hypothetical protein 0.0096 0.0785 0.0822
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0405 0.5331 0.6776
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0307 0.3888 0.4452
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0096 0.0785 0.9994
Mycobacterium tuberculosis Polyketide synthase Pks13 0.057 0.7754 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0252 0.3084 0.3299
Brugia malayi AMP-binding enzyme family protein 0.0357 0.4614 0.4578
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0405 0.5331 0.6776
Brugia malayi Methyltransferase-like protein 4 0.0115 0.1067 0.1006
Echinococcus multilocularis serotonin transporter 0.0073 0.045 0.5736
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0096 0.0785 1
Loa Loa (eye worm) hypothetical protein 0.0214 0.2518 0.2809
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0096 0.0785 0.5
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0096 0.0785 1
Onchocerca volvulus Fatty acid synthase homolog 0.0688 0.948 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0357 0.4614 0.5823
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0382 0.4982 0.6312
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0252 0.3084 0.3787
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0248 0.3014 0.5451
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0154 0.1645 0.1871
Mycobacterium tuberculosis Conserved protein 0.0115 0.1067 0.1102
Toxoplasma gondii type I fatty acid synthase, putative 0.0405 0.5331 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.057 0.7754 1
Mycobacterium tuberculosis Hypothetical protein 0.0115 0.1067 0.1102
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0096 0.0785 0.9994
Loa Loa (eye worm) hypothetical protein 0.0641 0.8792 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0382 0.4982 0.6312
Loa Loa (eye worm) serotonin transporter b 0.0073 0.045 0.0439
Loa Loa (eye worm) acyl carrier protein 0.0176 0.1956 0.2164
Toxoplasma gondii type I fatty acid synthase, putative 0.0272 0.3368 0.6145
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0096 0.0785 1
Giardia lamblia Methyltransferase like 2 0.0115 0.1067 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0405 0.5331 0.6522
Loa Loa (eye worm) hypothetical protein 0.0059 0.0238 0.0196
Loa Loa (eye worm) hypothetical protein 0.0073 0.045 0.0439
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0382 0.4982 0.6312
Brugia malayi AMP-binding enzyme family protein 0.0117 0.1102 0.1041
Mycobacterium ulcerans thioesterase 0.0318 0.4048 0.4682
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.045 0.0386
Loa Loa (eye worm) hypothetical protein 0.0073 0.045 0.0439
Leishmania major hypothetical protein, conserved 0.0115 0.1067 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0382 0.4982 0.6023
Schistosoma mansoni voltage-gated cation channel 0.0096 0.0785 0.6998
Onchocerca volvulus 0.0664 0.9132 0.9615
Trichomonas vaginalis conserved hypothetical protein 0.0115 0.1067 0.5
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0096 0.0785 0.1074
Mycobacterium ulcerans fatty acid synthase Fas 0.012 0.1139 0.0508
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0096 0.0785 0.0823
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0096 0.0785 1
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0117 0.1102 0.1149
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0318 0.4048 0.5069
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0307 0.3888 0.4452
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0096 0.0785 0.6998
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0405 0.5331 0.6522
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0096 0.0785 0.9994
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0096 0.0785 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0096 0.0785 1
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.045 0.0439
Mycobacterium ulcerans polyketide synthase 0.0382 0.4982 0.6023
Mycobacterium leprae Probable polyketide synthase Pks1 0.0405 0.5331 0.6776
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.037 0.4811 0.6084
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.012 0.1139 0.1198
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0096 0.0785 0.9994
Mycobacterium leprae Polyketide synthase Pks13 0.057 0.7754 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0131 0.1305 0.1419
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0405 0.5331 0.6776
Mycobacterium ulcerans polyketide synthase Pks13 0.057 0.7754 1
Onchocerca volvulus 0.0357 0.4614 0.4611
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0274 0.3404 0.4212
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.045 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0318 0.4048 0.5069
Mycobacterium ulcerans thioesterase TesA 0.0318 0.4048 0.4682
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0307 0.3888 0.4856
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0382 0.4982 0.4949
Schistosoma mansoni methyltransferase-related 0.0115 0.1067 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0312 0.3961 0.4954
Loa Loa (eye worm) calcium channel 0.0096 0.0785 0.0822

Activities

Activity type Activity value Assay description Source Reference
%max (binding) = 99 % Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay relative to R-(-)-isoproterenol ChEMBL. 26590100
Activity (functional) = 92 % Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation at 10'-10 to 10'-5 M after 30 mins by time-resolved fluorescence assay relative to R-(-)isoproterenol ChEMBL. 24437735
Activity (functional) = 99 % Agonist activity at human beta3 adrenergic receptor relative to control ChEMBL. 21353541
EC50 (binding) = 0.9 nM Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay ChEMBL. 26709102
EC50 (functional) = 0.98 nM Agonist activity at human beta3 adrenergic receptor ChEMBL. 21353541
EC50 (functional) = 0.98 nM Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay ChEMBL. 24437735
EC50 (binding) = 0.98 nM Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay ChEMBL. 26590100
IC50 (binding) = 1613 nM Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins prior to fluorescent substrate addition measured after 30 mins by fluorescent dye uptake assay ChEMBL. 24437735
IC50 (binding) > 20000 nM Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis ChEMBL. 24437735
IC50 (binding) > 20000 nM Displacement of [125I]-cyanopindolol from recombinant human beta-1 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis ChEMBL. 24437735
IC50 (binding) = 1.4 uM Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plate reader analysis ChEMBL. 26709102
IC50 (ADMET) = 2.2 uM Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation ChEMBL. 24437735
IC50 (ADMET) = 2.2 uM Inhibition of CYP2D6 in human liver microsomes assessed as dextraomethorphan O-demethylation ChEMBL. 26709102
IC50 (binding) = 8.2 uM Displacement of [3H]-diltiazem from human CaV1.2 ChEMBL. 24437735
IC50 (binding) = 8.2 uM Displacement of [3H]-diltiazem from human Cav1.2 channel ChEMBL. 26709102
IC50 (binding) = 11.2 uM Inhibition of human ERG ChEMBL. 21353541
IC50 (binding) = 11.2 uM Inhibition of human ERG ChEMBL. 24437735
IC50 (binding) = 19 uM Binding affinity to human ERG channel ChEMBL. 26709102
IC50 (functional) > 20 uM Agonist activity at human beta1 adrenergic receptor ChEMBL. 21353541
IC50 (functional) > 20 uM Agonist activity at human beta2 adrenergic receptor ChEMBL. 21353541
IC50 (binding) > 20 uM Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method ChEMBL. 26709102
IC50 (binding) > 20 uM Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method ChEMBL. 26709102
IC50 (binding) > 30 uM Inhibition of human NaV1.5 ChEMBL. 24437735
IC50 (binding) = 30 uM Inhibition of human Nav1.2 channel expressed in Xenopus oocytes by two-intracellular microelectrode voltage clamp method ChEMBL. 26709102
IC50 (ADMET) > 100 uM Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation ChEMBL. 24437735
IC50 (ADMET) > 100 uM Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac alpha'-hydroxylation ChEMBL. 24437735
IC50 (ADMET) > 100 uM Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac alpha'-hydroxylation ChEMBL. 26709102
IC50 (ADMET) > 100 uM Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation ChEMBL. 26709102
INH (ADMET) = 2200 nM Inhibition of CYP2D6 ChEMBL. 21353541
INH (ADMET) > 100000 nM Inhibition of CYP3A4 ChEMBL. 21353541
INH (ADMET) > 100000 nM Inhibition of CYP2C9 ChEMBL. 21353541
INH (ADMET) > 100000 nM Inhibition of CYP2C8 ChEMBL. 21353541
Inhibition (binding) = 26 % Inhibition of human Nav1.5 at 30 uM ChEMBL. 21353541
max activation (binding) = 92 % Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay relative to (R)-(-)-isoproterenol ChEMBL. 26709102

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

4 literature references were collected for this gene.

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