Detailed information for compound 1828250

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.57 | Formula: C24H28N4O2S
  • H donors: 4 H acceptors: 3 LogP: 3.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](c1csc(n1)N)C)Nc1ccc(cc1)C[C@@H]1CC[C@@H](N1)[C@@H](c1ccccc1)O
  • InChi: 1S/C24H28N4O2S/c1-15(21-14-31-24(25)28-21)23(30)27-18-9-7-16(8-10-18)13-19-11-12-20(26-19)22(29)17-5-3-2-4-6-17/h2-10,14-15,19-20,22,26,29H,11-13H2,1H3,(H2,25,28)(H,27,30)/t15-,19-,20+,22+/m0/s1
  • InChiKey: OARXYWDYXBWAPJ-CNWYBHPASA-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 adrenoceptor beta 3 Starlite/ChEMBL References

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

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 85 % 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
EC50 (functional) = 0.67 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
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

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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