Detailed information for compound 141934

Basic information

Technical information
  • TDR Targets ID: 141934
  • Name: 2-[1-[[(1R)-1-[3-[(E)-2-(2,3-dichlorothieno[3 ,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hyd roxypropan-2-yl)phenyl]propyl]sulfanylmethyl] cyclopropyl]acetic acid
  • MW: 626.656 | Formula: C33H33Cl2NO3S2
  • H donors: 2 H acceptors: 4 LogP: 8.45 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)c(Cl)c(s3)Cl)CCc2ccccc2C(O)(C)C)CC1
  • InChi: 1S/C33H33Cl2NO3S2/c1-32(2,39)25-9-4-3-7-22(25)11-14-26(40-20-33(16-17-33)19-28(37)38)23-8-5-6-21(18-23)10-12-24-13-15-27-30(36-24)29(34)31(35)41-27/h3-10,12-13,15,18,26,39H,11,14,16-17,19-20H2,1-2H3,(H,37,38)/b12-10+/t26-/m1/s1
  • InChiKey: SOUXTOZGVBFBFE-LEYIMRRPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1-[[(1R)-1-[3-[(E)-2-(2,3-dichlorothieno[3,2-b]pyridin-5-yl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
  • 2-[1-[[[(1R)-1-[3-[(E)-2-(2,3-dichloro-5-thieno[3,2-b]pyridinyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid
  • 2-[1-[[(1R)-1-[3-[(E)-2-(2,3-dichlorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]ethanoic acid
  • 2-[1-[[[(1R)-1-[3-[(E)-2-(2,3-dichlorothieno[3,2-b]pyridin-5-yl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid
  • 2-[1-[[(1R)-1-[3-[(E)-2-(2,3-dichlorothieno[2,3-e]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
  • 2-[1-[[(1R)-1-[3-[(E)-2-(2,3-dichlorothieno[2,3-e]pyridin-5-yl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
  • 2-[1-[[[(1R)-1-[3-[(E)-2-(2,3-dichloro-5-thieno[2,3-e]pyridinyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid
  • 2-[1-[[[(1R)-1-[3-[(E)-2-(2,3-dichlorothieno[2,3-e]pyridin-5-yl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid
  • 2-[1-[[(1R)-1-[3-[(E)-2-(2,3-dichlorothieno[2,3-e]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cysteinyl leukotriene receptor 2 Starlite/ChEMBL No references
Homo sapiens cysteinyl leukotriene receptor 1 Starlite/ChEMBL No 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
Loa Loa (eye worm) hypothetical protein 0.0108 0.2165 0.2472
Brugia malayi hypothetical protein 0.0121 0.2444 0.2791
Schistosoma mansoni hypothetical protein 0.0086 0.1668 0.5076
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0057 0.1042 0.1334
Onchocerca volvulus 0.0059 0.1068 0.1068
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0129 0.2628 1
Mycobacterium ulcerans endonuclease IV 0.0074 0.141 1
Echinococcus granulosus excitatory amino acid transporter 2 0.0129 0.2628 0.3361
Echinococcus multilocularis excitatory amino acid transporter 2 0.0129 0.2628 0.3361
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0059 0.1073 0.1225
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0365 0.7817 1
Mycobacterium ulcerans sugar phosphate isomerases/epimerases 0.0019 0.0209 0.0139
Echinococcus multilocularis excitatory amino acid transporter 2 0.0129 0.2628 0.3361
Onchocerca volvulus Poor gastrulation protein homolog 0.0014 0.0095 0.0095
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0593 0.0758
Loa Loa (eye worm) hypothetical protein 0.0014 0.0095 0.0108
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0057 0.1042 0.3172
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0014 0.0084 0.0593
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.1068 0.3251
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0192 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.1073 0.1225
Echinococcus granulosus metabotropic glutamate receptor 5 0.0108 0.2165 0.277
Schistosoma mansoni serine-rich repeat protein 0.0086 0.1668 0.5076
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0408 0.876 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.1184 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0059 0.1068 0.1367
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0059 0.1073 0.3266
Brugia malayi Pre-SET motif family protein 0.0408 0.876 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0192 0.017
Mycobacterium leprae PROBABLE ENDONUCLEASE IV END (ENDODEOXYRIBONUCLEASE IV) (APURINASE) 0.0074 0.141 1
Brugia malayi metabotropic glutamate receptor type 2 0.0043 0.0725 0.0827
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0166 0.3436 0.4395
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.1184 0.1515
Echinococcus granulosus voltage dependent calcium channel subunit 0.0365 0.7817 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0045 0.0771 0.088
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.1184 0.3602
Schistosoma mansoni blooms syndrome DNA helicase 0.0016 0.0139 0.0422
Plasmodium vivax SET domain protein, putative 0.0059 0.1068 0.7578
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0023 0.0277 0.0316
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0192 0.1362
Echinococcus granulosus excitatory amino acid transporter 2 0.0129 0.2628 0.3361
Treponema pallidum glutamate transporter 0.0057 0.1042 0.9648
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0014 0.0095 0.0108
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0192 0.0219
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0074 0.1403 0.1795
Echinococcus granulosus voltage dependent calcium channel subunit 0.0166 0.3436 0.4395
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0129 0.2628 0.2628
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.1184 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0014 0.0095 0.0095
Plasmodium vivax apurinic/apyrimidinic endonuclease Apn1, putative 0.0074 0.141 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0074 0.1403 0.1795
Brugia malayi Bloom's syndrome protein homolog 0.0021 0.0234 0.0267
Schistosoma mansoni sodium/chloride dependent transporter 0.0059 0.1073 0.3266
Trichomonas vaginalis set domain proteins, putative 0.0464 1 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.1184 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0059 0.1068 0.1367
Echinococcus granulosus bloom syndrome protein 0.0021 0.0234 0.03
Echinococcus multilocularis excitatory amino acid transporter 3 0.0129 0.2628 0.3361
Echinococcus granulosus histone lysine methyltransferase setb 0.0059 0.1068 0.1367
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.008 0.1535 0.1753
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0129 0.2628 0.3361
Brugia malayi Pre-SET motif family protein 0.0059 0.1068 0.122
Chlamydia trachomatis neutral amino acid transporter 0.0057 0.1042 0.3967
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0129 0.2628 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0192 0.0246
Schistosoma mansoni hypothetical protein 0.0014 0.0095 0.0289
Schistosoma mansoni ap endonuclease 0.0019 0.0192 0.0585
Loa Loa (eye worm) norepinephrine transporter 0.0059 0.1073 0.1225
Loa Loa (eye worm) RecQ helicase 0.0021 0.0234 0.0267
Echinococcus granulosus Excitatory amino acid transporter 0.0129 0.2628 0.3361
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0023 0.0277 0.0316
Loa Loa (eye worm) hypothetical protein 0.0074 0.141 0.161
Mycobacterium tuberculosis Probable endonuclease IV End (endodeoxyribonuclease IV) (apurinase) 0.0074 0.141 0.5001
Brugia malayi Cytochrome P450 family protein 0.0045 0.0771 0.088
Echinococcus granulosus neutral amino acid transporter 0.0129 0.2628 0.3361
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0159 0.3286 1
Echinococcus multilocularis neutral amino acid transporter A 0.0129 0.2628 0.3361
Echinococcus granulosus GPCR family 3 C terminal 0.0014 0.0095 0.0121
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0192 0.0219
Echinococcus multilocularis bloom syndrome protein 0.0021 0.0234 0.03
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.01 0.1983 0.6034
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.1184 1
Echinococcus granulosus serotonin transporter 0.0059 0.1073 0.1373
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0192 0.1458
Loa Loa (eye worm) glutamate receptor 0.0088 0.1717 0.1961
Brugia malayi Excitatory amino acid transporter 0.0129 0.2628 0.3
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0056 0.1021 0.1306
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0129 0.2628 0.7996
Loa Loa (eye worm) hypothetical protein 0.0059 0.1073 0.1225
Onchocerca volvulus 0.0059 0.1073 0.1073
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0192 0.017
Echinococcus granulosus Excitatory amino acid transporter 0.0129 0.2628 0.3361
Chlamydia trachomatis endonuclease IV 0.0074 0.141 0.5366
Loa Loa (eye worm) hypothetical protein 0.0016 0.0142 0.0162
Loa Loa (eye worm) hypothetical protein 0.0315 0.6723 0.7675
Schistosoma mansoni ap endonuclease 0.0019 0.0192 0.0585
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0108 0.2165 0.277
Echinococcus granulosus neutral amino acid transporter A 0.0129 0.2628 0.3361
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.1184 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0192 0.1362
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0192 0.0246
Echinococcus multilocularis Excitatory amino acid transporter 0.0129 0.2628 0.3361
Plasmodium falciparum apurinic/apyrimidinic endonuclease Apn1, putative 0.0074 0.141 1
Echinococcus multilocularis GPCR, family 3, C terminal 0.0014 0.0095 0.0121
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.1184 0.1515
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.1184 0.1352
Trichomonas vaginalis DNA helicase recq, putative 0.0021 0.0234 0.0212
Brugia malayi Cache domain containing protein 0.0074 0.1399 0.1597
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0129 0.2628 0.3361
Loa Loa (eye worm) solute carrier family 6 member 4 0.0059 0.1073 0.1225
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0192 0.1458
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0192 0.1458
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.008 0.1548 0.471
Echinococcus granulosus sodium:dicarboxylate symporter 0.0129 0.2628 0.3361
Loa Loa (eye worm) excitatory amino acid transporter 0.0129 0.2628 0.3
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.1184 0.1352
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0059 0.1068 0.3251
Brugia malayi Metabotropic glutamate receptor precursor. 0.0088 0.1717 0.1961
Echinococcus granulosus excitatory amino acid transporter 3 0.0129 0.2628 0.3361
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0192 0.1458
Loa Loa (eye worm) hypothetical protein 0.0074 0.1399 0.1597
Toxoplasma gondii endonuclease IV APN 0.0074 0.141 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0209 0.007
Mycobacterium ulcerans hypothetical protein 0.0019 0.0209 0.0139
Echinococcus multilocularis Excitatory amino acid transporter 0.0129 0.2628 0.3361
Loa Loa (eye worm) hypothetical protein 0.0059 0.1073 0.1225
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.1068 0.3251
Loa Loa (eye worm) hypothetical protein 0.0059 0.1068 0.122
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0192 0.1458
Echinococcus multilocularis neutral amino acid transporter A 0.0129 0.2628 0.3361
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0057 0.1042 0.1334
Echinococcus multilocularis serotonin transporter 0.0059 0.1073 0.1373
Toxoplasma gondii exonuclease III APE 0.0019 0.0192 0.1362
Echinococcus granulosus neutral amino acid transporter A 0.0129 0.2628 0.3361
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0593 0.0758
Treponema pallidum sodium- and chloride- dependent transporter 0.0059 0.1073 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.1068 0.3251
Trichomonas vaginalis DNA helicase recq1, putative 0.0021 0.0234 0.0212
Loa Loa (eye worm) glutamate receptor 0.0035 0.0542 0.0619
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0018 0.0179 0.127
Schistosoma mansoni metabotropic glutamate receptor 0.0043 0.0725 0.2205
Loa Loa (eye worm) hypothetical protein 0.0019 0.0209 0.0239
Brugia malayi Hypothetical 29.7 kDa protein C05D11.5 in chromosome III 0.0019 0.0209 0.0239
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0057 0.1042 0.3172
Brugia malayi Receptor family ligand binding region containing protein 0.0023 0.0277 0.0316
Chlamydia trachomatis glutamate symporter 0.0129 0.2628 1
Brugia malayi DNA-(Apurinic or apyrimidinic site) lyase 0.0074 0.141 0.161
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0059 0.1068 0.7578
Echinococcus multilocularis neutral amino acid transporter A 0.0129 0.2628 0.3361
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0014 0.0087 0.0619
Loa Loa (eye worm) serotonin transporter b 0.0059 0.1073 0.1225
Onchocerca volvulus Putative hydroxypyruvate isomerase 0.0019 0.0209 0.0209
Loa Loa (eye worm) hypothetical protein 0.0023 0.0277 0.0316
Mycobacterium ulcerans epimerase 0.0019 0.0209 0.0139
Treponema pallidum glutamate/aspartate transporter 0.0057 0.1042 0.9648
Schistosoma mansoni metabotropic glutamate receptor 0.0074 0.1403 0.4269

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 0.57 ml min-1 kg-1 Area under curve of drug concentration versus time graph was estimated in two squirrel monkeys after iv administration at 5 mg/kg ChEMBL. No reference
F (ADMET) = 29 % Bioavailability in squirrel monkey (dose 5 mg/kg) ChEMBL. No reference
IC50 (binding) = 0.34 nM Inhibition of binding of [3H]-LTD4 to guinea pig lung membrane supplemented with 0.05% human serum albumin(HSA) ChEMBL. No reference
IC50 (binding) = 0.34 nM Inhibition of binding of [3H]-LTD4 to guinea pig lung membrane supplemented with 0.05% human serum albumin(HSA) ChEMBL. No reference
IC50 (binding) = 0.55 nM Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes ChEMBL. No reference
IC50 (binding) = 0.55 nM Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes ChEMBL. No reference
IC50 (binding) = 0.89 nM Inhibition of binding of [3H]-LTD4 to guinea pig lung membrane ChEMBL. No reference
IC50 (binding) = 0.89 nM Inhibition of binding of [3H]-LTD4 to guinea pig lung membrane ChEMBL. No reference
IC50 (functional) > 3 uM Compound was tested on PMN membranes using LTD4 binding assays ChEMBL. No reference
IC50 (functional) > 46 uM Compound was tested on dU937 cell membranes using LTC4 binding assays ChEMBL. No reference
T1/2 (ADMET) = 4.2 hr Terminal half life of the compound. ChEMBL. No reference

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

No literature references available for this target.

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