Detailed information for compound 301527

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 619.723 | Formula: C35H42FN3O6
  • H donors: 0 H acceptors: 2 LogP: 4.3 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CO[C@](C1)(CCN1CCC(CC1)(c1ccccc1)C(=O)N(C)C)c1ccc(cc1)F
  • InChi: 1S/C35H42FN3O6/c1-37(2)33(41)34(26-9-7-6-8-10-26)15-18-38(19-16-34)20-17-35(27-11-13-28(36)14-12-27)23-39(24-45-35)32(40)25-21-29(42-3)31(44-5)30(22-25)43-4/h6-14,21-22H,15-20,23-24H2,1-5H3/t35-/m0/s1
  • InChiKey: PDHXKLKZNARLSN-DHUJRADRSA-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
Cavia porcellus Neurokinin 1 receptor Starlite/ChEMBL References
Cavia porcellus Neurokinin 2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Neurokinin 2 receptor   402 aa 363 aa 22.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Neurokinin 2 receptor   402 aa 329 aa 22.8 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Neurokinin 2 receptor   402 aa 405 aa 21.2 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Neurokinin 1 receptor   407 aa 339 aa 20.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurokinin 1 receptor   407 aa 341 aa 26.1 %
Echinococcus granulosus allatostatin A receptor Neurokinin 2 receptor   402 aa 364 aa 25.0 %
Onchocerca volvulus Neurokinin 2 receptor   402 aa 398 aa 20.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 1 receptor   407 aa 373 aa 23.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 1 receptor   407 aa 341 aa 22.9 %
Schistosoma mansoni neuropeptide F-like receptor Neurokinin 2 receptor   402 aa 324 aa 23.5 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Neurokinin 2 receptor   402 aa 327 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi DNA-(Apurinic or apyrimidinic site) lyase 0.0084 0.2491 0.2879
Mycobacterium tuberculosis Probable endonuclease IV End (endodeoxyribonuclease IV) (apurinase) 0.0084 0.2491 0.5513
Brugia malayi flavodoxin family protein 0.007 0.1862 0.2152
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0298 0.0448
Loa Loa (eye worm) independent phosphoglycerate mutase isoform 2 0.011 0.358 0.4137
Trypanosoma brucei trypanothione reductase 0.0052 0.1115 0.1677
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0182 0.6646 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0298 0.0448
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0161 0.5765 0.5765
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0182 0.6646 1
Echinococcus granulosus methionine synthase reductase 0.0112 0.3683 0.5541
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0182 0.6646 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0132 0.4518 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0052 0.1115 0.2468
Loa Loa (eye worm) hypothetical protein 0.0033 0.0298 0.0344
Loa Loa (eye worm) glutathione reductase 0.0052 0.1115 0.1288
Brugia malayi glutathione reductase 0.0052 0.1115 0.1288
Echinococcus multilocularis methionine synthase reductase 0.0112 0.3683 0.5541
Toxoplasma gondii endonuclease IV APN 0.0084 0.2491 0.9081
Giardia lamblia Hypothetical protein 0.0161 0.5765 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0052 0.1115 0.1677
Plasmodium vivax hypothetical protein, conserved 0.007 0.1862 0.2802
Entamoeba histolytica type A flavoprotein, putative 0.007 0.1862 0.5202
Entamoeba histolytica type A flavoprotein, putative 0.007 0.1862 0.5202
Treponema pallidum flavodoxin 0.007 0.1862 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0112 0.3683 0.4256
Entamoeba histolytica 2,3-bisphosphoglycerate-independentphosphoglycerate mutase, putative 0.0061 0.1477 0.4126
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0182 0.6646 1
Entamoeba histolytica 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, putative 0.011 0.358 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0092 0.2802 0.4216
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0119 0.3954 0.7217
Trichomonas vaginalis set domain proteins, putative 0.0261 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0246 0.0371
Loa Loa (eye worm) flavodoxin family protein 0.007 0.1862 0.2152
Toxoplasma gondii thioredoxin reductase 0.0052 0.1115 0.4064
Loa Loa (eye worm) thioredoxin reductase 0.0052 0.1115 0.1288
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0132 0.4518 1
Brugia malayi Pre-SET motif family protein 0.0033 0.0298 0.0344
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0298 0.0448
Mycobacterium tuberculosis Probable dehydrogenase 0.0119 0.3954 0.8751
Brugia malayi FAD binding domain containing protein 0.0112 0.3683 0.4256
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.007 0.1862 0.2802
Plasmodium falciparum apurinic/apyrimidinic endonuclease Apn1, putative 0.0084 0.2491 0.3748
Brugia malayi 2,3-bisphosphoglycerate-independent phosphoglycerate mutase 0.0067 0.1767 0.2042
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0298 0.0448
Leishmania major hypothetical protein, conserved 0.007 0.1862 0.2802
Brugia malayi Thioredoxin reductase 0.0052 0.1115 0.1288
Plasmodium falciparum nitric oxide synthase, putative 0.0182 0.6646 1
Plasmodium vivax SET domain protein, putative 0.0033 0.0298 0.0448
Leishmania major cytochrome P450 reductase, putative 0.0161 0.5765 0.8675
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0119 0.3954 0.8751
Echinococcus multilocularis thioredoxin glutathione reductase 0.0052 0.1115 0.1677
Plasmodium falciparum glutathione reductase 0.0052 0.1115 0.1677
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0132 0.4518 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.007 0.1862 0.2802
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0182 0.6646 1
Plasmodium falciparum thioredoxin reductase 0.0052 0.1115 0.1677
Loa Loa (eye worm) hypothetical protein 0.0182 0.6646 0.7681
Chlamydia trachomatis sulfite reductase 0.0112 0.3683 1
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0.1115 0.1677
Loa Loa (eye worm) hypothetical protein 0.0084 0.2491 0.2879
Plasmodium vivax thioredoxin reductase, putative 0.0052 0.1115 0.1677
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0298 0.1086
Trichomonas vaginalis NADPH cytochrome P450, putative 0.007 0.1862 0.1862
Leishmania major 2,3-bisphosphoglycerate-independent phosphoglycerate mutase 0.011 0.358 0.5386
Trichomonas vaginalis sulfite reductase, putative 0.0182 0.6646 0.6646
Leishmania major trypanothione reductase 0.0052 0.1115 0.1677
Trichomonas vaginalis NADPH cytochrome P450, putative 0.007 0.1862 0.1862
Trypanosoma cruzi 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, putative 0.011 0.358 0.5386
Trypanosoma brucei 2,3-bisphosphoglycerate-independent phosphoglycerate mutase 0.011 0.358 0.5386
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0182 0.6646 1
Toxoplasma gondii flavodoxin domain-containing protein 0.009 0.2743 1
Brugia malayi Pre-SET motif family protein 0.0229 0.8652 1
Onchocerca volvulus 0.0033 0.0298 0.0298
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0182 0.6646 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0182 0.6646 1
Entamoeba histolytica type A flavoprotein, putative 0.007 0.1862 0.5202
Giardia lamblia Nitric oxide synthase, inducible 0.0161 0.5765 1
Leishmania major p450 reductase, putative 0.0182 0.6646 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0182 0.6646 1
Giardia lamblia 2,3-bisphosphoglycerate-independent phosphoglycerate mutase 0.011 0.358 0.6209
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0182 0.6646 1
Entamoeba histolytica type A flavoprotein, putative 0.007 0.1862 0.5202
Trichomonas vaginalis NADPH cytochrome P450, putative 0.007 0.1862 0.1862
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.007 0.1862 0.2802
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0182 0.6646 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0229 0.8652 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0119 0.3954 0.8751
Toxoplasma gondii flavodoxin domain-containing protein 0.009 0.2743 1
Entamoeba histolytica type A flavoprotein, putative 0.007 0.1862 0.5202
Plasmodium vivax glutathione reductase, putative 0.0052 0.1115 0.1677
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0298 0.0448
Wolbachia endosymbiont of Brugia malayi phosphoglyceromutase 0.011 0.358 0.5
Trypanosoma cruzi p450 reductase, putative 0.0182 0.6646 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0182 0.6646 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0182 0.6646 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.007 0.1862 0.2802
Mycobacterium tuberculosis Probable reductase 0.0119 0.3954 0.8751
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0298 0.0448
Plasmodium vivax flavodoxin domain containing protein 0.0161 0.5765 0.8675
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0112 0.3683 0.5541
Trichomonas vaginalis 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, putative 0.011 0.358 0.358
Schistosoma mansoni diflavin oxidoreductase 0.009 0.2743 0.4127
Plasmodium vivax apurinic/apyrimidinic endonuclease Apn1, putative 0.0084 0.2491 0.3748
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.007 0.1862 0.2802
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.007 0.1862 0.2802
Brugia malayi flavodoxin family protein 0.0182 0.6646 0.7681
Trichomonas vaginalis NADPH cytochrome P450, putative 0.007 0.1862 0.1862
Brugia malayi FAD binding domain containing protein 0.0182 0.6646 0.7681
Schistosoma mansoni cytochrome P450 reductase 0.0182 0.6646 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0182 0.6646 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0119 0.3954 0.8751
Mycobacterium tuberculosis Probable oxidoreductase 0.0132 0.4518 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0119 0.3954 0.8751
Loa Loa (eye worm) FAD binding domain-containing protein 0.0182 0.6646 0.7681
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0298 0.0448

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.3 ng ml-1 Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum ChEMBL. 10206553
IC50 (binding) = 9.3 ng ml-1 Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum ChEMBL. 10206553
IC50 (binding) = 17 ng ml-1 Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung ChEMBL. 10206553
IC50 (binding) = 17 ng ml-1 Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung ChEMBL. 10206553

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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