Detailed information for compound 305276

Basic information

Technical information
  • TDR Targets ID: 305276
  • Name: (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazo l-3-yl)piperidin-1-yl]methyl]-4-phenylpyrroli din-1-yl]-2-cyclohexylacetic acid
  • MW: 568.792 | Formula: C36H48N4O2
  • H donors: 1 H acceptors: 3 LogP: 4.64 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCn1nc(cc1C1CCN(CC1)C[C@H]1CN(C[C@@H]1c1ccccc1)[C@H](C1CCCCC1)C(=O)O)Cc1ccccc1
  • InChi: 1S/C36H48N4O2/c1-2-40-34(23-32(37-40)22-27-12-6-3-7-13-27)29-18-20-38(21-19-29)24-31-25-39(26-33(31)28-14-8-4-9-15-28)35(36(41)42)30-16-10-5-11-17-30/h3-4,6-9,12-15,23,29-31,33,35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t31-,33+,35+/m0/s1
  • InChiKey: MXCQYIXLBGSZRW-LWKLBADKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-2-cyclohexyl-acetic acid
  • (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-3-pyrazolyl)-1-piperidinyl]methyl]-4-phenyl-1-pyrrolidinyl]-2-cyclohexylacetic acid
  • (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-(phenylmethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenyl-pyrrolidin-1-yl]ethanoic acid
  • (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)piperidino]methyl]-4-phenyl-pyrrolidino]-2-cyclohexyl-acetic acid
  • (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-(phenylmethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
  • (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-(phenylmethyl)pyrazol-3-yl]-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]acetic acid
  • (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-(phenylmethyl)-3-pyrazolyl]-1-piperidinyl]methyl]-4-phenyl-1-pyrrolidinyl]acetic acid
  • (2R)-2-[(3S,4S)-3-[[4-[5-(benzyl)-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-2-cyclohexyl-acetic acid
  • (2R)-((3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-phenylpyrrolidin-1-yl)(cyclohexyl)acetic acid
  • AIDS-193140
  • AIDS193140

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 2 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
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Plasmodium vivax pyruvate kinase, putative 0.0036 0.0188 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0023 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Toxoplasma gondii histone lysine methyltransferase SET1 0.0177 0.1258 0.8675
Giardia lamblia Pyruvate kinase 0.0036 0.0188 0.0948
Mycobacterium leprae Probable pyruvate kinase PykA 0.0036 0.0188 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0625 0.4661 1
Brugia malayi Animal haem peroxidase family protein 0.0625 0.4661 1
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0302 0.0302
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Echinococcus granulosus pyruvate kinase 0.0036 0.0188 0.0145
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0023 0.0092 0.0049
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0318 0.0594
Onchocerca volvulus Chorion peroxidase homolog 0.0625 0.4661 1
Schistosoma mansoni cpg binding protein 0.0099 0.0665 0.0665
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0302 0.026
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0202 0.1449 0.3045
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Onchocerca volvulus 0.0202 0.1449 0.282
Schistosoma mansoni hypothetical protein 0.0202 0.1449 0.1449
Brugia malayi EGF-like domain containing protein 0.0202 0.1449 0.3045
Brugia malayi Animal haem peroxidase family protein 0.0625 0.4661 1
Echinococcus granulosus delta-like protein 1 0.0202 0.1449 0.1412
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Echinococcus multilocularis protein jagged 1 0.0202 0.1449 0.1412
Schistosoma mansoni notch 0.0202 0.1449 0.1449
Loa Loa (eye worm) Notch2 0.0202 0.1449 0.3045
Brugia malayi EGF-like domain containing protein 0.0202 0.1449 0.3045
Entamoeba histolytica pyruvate kinase, putative 0.0025 0.0106 0.5323
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0077 0.3662
Onchocerca volvulus 0.0625 0.4661 1
Schistosoma mansoni hypothetical protein 0.0202 0.1449 0.1449
Loa Loa (eye worm) animal heme peroxidase 0.0625 0.4661 1
Schistosoma mansoni cell polarity protein 0.0202 0.1449 0.1449
Loa Loa (eye worm) animal heme peroxidase 0.0625 0.4661 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0206 1
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0037 0.0199 1
Loa Loa (eye worm) notch protein 0.0202 0.1449 0.3045
Trichomonas vaginalis rotamase, putative 0.0038 0.0206 1
Brugia malayi EGF-like domain containing protein 0.0202 0.1449 0.3045
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0037 0.0199 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0037 0.0199 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0302 0.0302
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0188 0.0313
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Echinococcus granulosus expressed protein 0.0038 0.0206 0.0163
Brugia malayi Calcium binding EGF domain containing protein 0.0202 0.1449 0.3045
Echinococcus multilocularis pyruvate kinase 0.0036 0.0188 0.0145
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Schistosoma mansoni hypothetical protein 0.0017 0.0043 0.0043
Toxoplasma gondii peptidylprolyl isomerase 0.0037 0.0199 0.1345
Echinococcus granulosus mixed lineage leukemia protein mll 0.0023 0.0092 0.0049
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Echinococcus granulosus protein jagged 1 0.0202 0.1449 0.1412
Schistosoma mansoni hypothetical protein 0.0202 0.1449 0.1449
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0038 0.0206 0.0351
Echinococcus multilocularis pyruvate kinase 0.0018 0.0056 0.0012
Onchocerca volvulus 0.0202 0.1449 0.282
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0077 0.3662
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0029 0.0136 0.0092
Brugia malayi Pyruvate kinase, M2 isozyme 0.0036 0.0188 0.0313
Schistosoma mansoni peroxidasin 0.0625 0.4661 0.4661
Brugia malayi Animal haem peroxidase family protein 0.0625 0.4661 1
Schistosoma mansoni slit 0.0202 0.1449 0.1449
Echinococcus multilocularis neurogenic locus notch protein 0.0202 0.1449 0.1412
Brugia malayi EGF-like domain containing protein 0.0202 0.1449 0.3045
Trichomonas vaginalis helicase, putative 0.0021 0.0077 0.3662
Echinococcus granulosus peroxidasin 0.0625 0.4661 0.4637
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0077 0.3662
Schistosoma mansoni hypothetical protein 0.1328 1 1
Echinococcus granulosus pyruvate kinase 0.0018 0.0056 0.0012
Toxoplasma gondii pyruvate kinase PyK1 0.0036 0.0188 0.127
Brugia malayi EGF-like domain containing protein 0.0202 0.1449 0.3045
Toxoplasma gondii pyruvate kinase PyKII 0.0018 0.0056 0.0356
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0198 0.1418 0.1418
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0202 0.1449 0.282
Brugia malayi Cadherin domain containing protein 0.0202 0.1449 0.3045
Echinococcus multilocularis pyruvate kinase 0.0036 0.0188 0.0145
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0302 0.026
Echinococcus multilocularis fat cadherin tumor suppressor 0.0202 0.1449 0.1412
Echinococcus granulosus cpg binding protein 0.0099 0.0665 0.0624
Trichomonas vaginalis pyruvate kinase, putative 0.0036 0.0188 0.9133
Onchocerca volvulus Dual oxidase homolog 0.0625 0.4661 1
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Echinococcus granulosus neurogenic locus notch protein 0.0202 0.1449 0.1412
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0302 0.056
Trichomonas vaginalis pyruvate kinase, putative 0.0036 0.0188 0.9133
Schistosoma mansoni hypothetical protein 0.0202 0.1449 0.1449
Trichomonas vaginalis rotamase, putative 0.0037 0.0199 0.9665
Onchocerca volvulus 0.0202 0.1449 0.282
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.0077 0.3662
Loa Loa (eye worm) hypothetical protein 0.0166 0.1176 0.2453
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0188 0.0313
Echinococcus granulosus protein jagged 2 0.0202 0.1449 0.1412
Onchocerca volvulus Slit protein homolog 0.0202 0.1449 0.282
Echinococcus multilocularis pyruvate kinase 0.0028 0.0131 0.0088
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Onchocerca volvulus Peroxidasin homolog 0.0625 0.4661 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0302 0.0302
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0036 0.0188 0.0313
Chlamydia trachomatis pyruvate kinase 0.0036 0.0188 0.5
Echinococcus granulosus protein jagged 1 0.0202 0.1449 0.1412
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0318 0.0594
Echinococcus granulosus pyruvate kinase 0.0018 0.0056 0.0012
Echinococcus multilocularis notch 0.0202 0.1449 0.1412
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0077 0.3662
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0029 0.0136 0.0092
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Echinococcus multilocularis neurogenic locus notch protein 0.0202 0.1449 0.1412
Brugia malayi Calcium binding EGF domain containing protein 0.0202 0.1449 0.3045
Wolbachia endosymbiont of Brugia malayi parvulin-like peptidyl-prolyl isomerase, PPID 0.0012 0.0004 0.5
Echinococcus multilocularis neurogenic locus protein delta 0.0202 0.1449 0.1412
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0013 0.0018 0.0018
Giardia lamblia High cysteine protein 0.0202 0.1449 1
Schistosoma mansoni notch 0.0202 0.1449 0.1449
Brugia malayi Blistered cuticle protein 3 0.0625 0.4661 1
Echinococcus multilocularis expressed protein 0.0038 0.0206 0.0163
Echinococcus granulosus neurogenic locus protein delta 0.0202 0.1449 0.1412
Schistosoma mansoni hypothetical protein 0.0017 0.0043 0.0043
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0302 0.056
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Echinococcus granulosus muscleblind protein 0.0166 0.1176 0.1138
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0037 0.0199 1
Plasmodium falciparum pyruvate kinase 0.0036 0.0188 1
Plasmodium falciparum pyruvate kinase 2 0.0018 0.0056 0.2969
Echinococcus multilocularis protein jagged 2 0.0202 0.1449 0.1412
Onchocerca volvulus 0.0202 0.1449 0.282
Onchocerca volvulus 0.0093 0.0624 0.0976
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0023 0.0092 0.0049
Brugia malayi EGF-like domain containing protein 0.0202 0.1449 0.3045
Echinococcus granulosus pyruvate kinase 0.0018 0.0056 0.0012
Brugia malayi Peroxidasin 0.0625 0.4661 1
Brugia malayi Muscleblind-like protein 0.0166 0.1176 0.2453
Loa Loa (eye worm) histone methyltransferase 0.0029 0.0136 0.0199
Echinococcus multilocularis neurogenic locus protein delta 0.0202 0.1449 0.1412
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Echinococcus multilocularis pyruvate kinase 0.0018 0.0056 0.0012
Echinococcus multilocularis cpg binding protein 0.0099 0.0665 0.0624
Schistosoma mansoni notch 0.0202 0.1449 0.1449
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0077 0.3662
Schistosoma mansoni hypothetical protein 0.0036 0.0191 0.0191
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Brugia malayi hypothetical protein 0.0625 0.4661 1
Leishmania major pyruvate kinase 0.0036 0.0188 0.9445
Echinococcus granulosus pyruvate kinase 0.0036 0.0188 0.0145
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0302 0.026
Schistosoma mansoni hypothetical protein 0.0017 0.0043 0.0043
Echinococcus multilocularis muscleblind protein 0.0166 0.1176 0.1138
Schistosoma mansoni notch 0.0202 0.1449 0.1449
Echinococcus granulosus neurogenic locus notch protein 0.0202 0.1449 0.1412
Brugia malayi F/Y-rich N-terminus family protein 0.0028 0.0133 0.0193
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.0188 0.9445
Echinococcus multilocularis peroxidasin 0.0625 0.4661 0.4637
Onchocerca volvulus 0.0625 0.4661 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0302 0.026
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Brugia malayi Animal haem peroxidase family protein 0.0625 0.4661 1
Schistosoma mansoni pyruvate kinase 0.0036 0.0188 0.0188
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Loa Loa (eye worm) hypothetical protein 0.0053 0.0318 0.0594
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0077 0.3662
Schistosoma mansoni notch 0.0202 0.1449 0.1449
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Schistosoma mansoni peroxidasin 0.0625 0.4661 0.4661
Schistosoma mansoni rotamase 0.0038 0.0206 0.0206
Brugia malayi Animal haem peroxidase family protein 0.0625 0.4661 1
Onchocerca volvulus 0.0202 0.1449 0.282
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0077 0.3662
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Echinococcus multilocularis slit 2 protein 0.0202 0.1449 0.1412
Echinococcus granulosus slit 2 protein 0.0202 0.1449 0.1412
Trypanosoma brucei pyruvate kinase 1, putative 0.0036 0.0188 0.9445
Schistosoma mansoni hypothetical protein 0.0202 0.1449 0.1449
Brugia malayi EGF-like domain containing protein 0.0202 0.1449 0.3045
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0021 0.0077 0.3662
Brugia malayi Delta serrate ligand family protein 0.0202 0.1449 0.3045
Schistosoma mansoni cpg binding protein 0.0099 0.0665 0.0665
Trypanosoma brucei pyruvate kinase 1 0.0036 0.0188 0.9445
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0021 0.0077 0.3662
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0318 0.0594
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0037 0.0199 1
Loa Loa (eye worm) animal heme peroxidase 0.0625 0.4661 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.0077 0.3662
Onchocerca volvulus Peroxidase homolog 0.0625 0.4661 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.0077 0.3662
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0202 0.1449 0.1449
Brugia malayi Muscle positioning protein 4 0.0202 0.1449 0.3045
Brugia malayi notch-like transmembrane receptor 0.0202 0.1449 0.3045
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.0077 0.3662
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Leishmania major pyruvate kinase 0.0036 0.0188 0.9445
Echinococcus multilocularis dnaJ subfamily B 0.1328 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0106 0.0135
Echinococcus granulosus notch 0.0202 0.1449 0.1412
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.0077 0.3662
Loa Loa (eye worm) hypothetical protein 0.0036 0.0191 0.0319
Echinococcus multilocularis muscleblind protein 1 0.0166 0.1176 0.1138
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.0188 0.9445
Echinococcus granulosus neural cadherin 0.0202 0.1449 0.1412
Echinococcus multilocularis fibropellin Ia 0.0202 0.1449 0.1412
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0188 0.0313
Loa Loa (eye worm) CXXC zinc finger family protein 0.0093 0.0624 0.1258
Schistosoma mansoni hypothetical protein 0.0017 0.0043 0.0043
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0077 0.3662
Onchocerca volvulus Peroxidase homolog 0.0625 0.4661 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.0077 0.3662
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Onchocerca volvulus Peroxidasin homolog 0.0625 0.4661 1
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Schistosoma mansoni pyruvate kinase 0.0036 0.0188 0.0188
Schistosoma mansoni laminin gamma-3 chain 0.0202 0.1449 0.1449
Schistosoma mansoni septate junction protein 0.0202 0.1449 0.1449
Onchocerca volvulus 0.0625 0.4661 1
Brugia malayi Cadherin domain containing protein 0.0202 0.1449 0.3045
Loa Loa (eye worm) blistered cuticle protein 3 0.0625 0.4661 1
Echinococcus granulosus protein jagged 2 0.0202 0.1449 0.1412
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0077 0.3662
Echinococcus multilocularis pyruvate kinase 0.0018 0.0056 0.0012
Echinococcus multilocularis neural cadherin 0.0202 0.1449 0.1412
Echinococcus granulosus fibropellin Ia 0.0202 0.1449 0.1412
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0023 0.0092 0.0049
Toxoplasma gondii EGF family domain-containing protein 0.0202 0.1449 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Loa Loa (eye worm) hypothetical protein 0.0166 0.1176 0.2453
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0036 0.0188 0.5
Mycobacterium ulcerans pyruvate kinase 0.0036 0.0188 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0191 0.0319
Schistosoma mansoni cpg binding protein 0.0093 0.0624 0.0624
Brugia malayi CXXC zinc finger family protein 0.0093 0.0624 0.1258
Onchocerca volvulus Putative cubilin 0.0202 0.1449 0.282
Loa Loa (eye worm) hypothetical protein 0.0625 0.4661 1
Echinococcus multilocularis protein jagged 1 0.0202 0.1449 0.1412
Schistosoma mansoni pyruvate kinase 0.0018 0.0056 0.0056
Brugia malayi GCC2 and GCC3 family protein 0.0202 0.1449 0.3045
Loa Loa (eye worm) pyruvate kinase-PB 0.0025 0.0106 0.0135
Schistosoma mansoni hypothetical protein 0.0202 0.1449 0.1449
Schistosoma mansoni notch 0.0202 0.1449 0.1449
Loa Loa (eye worm) hypothetical protein 0.0036 0.0188 0.0313
Onchocerca volvulus Neurogenic locus notch homolog 0.0202 0.1449 0.282
Brugia malayi Calcium binding EGF domain containing protein 0.0202 0.1449 0.3045
Echinococcus multilocularis neurogenic locus notch protein 4 0.0202 0.1449 0.1412
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0038 0.0206 0.0351
Echinococcus granulosus neurogenic locus notch protein 4 0.0202 0.1449 0.1412
Loa Loa (eye worm) hypothetical protein 0.0202 0.1449 0.3045
Schistosoma mansoni hypothetical protein 0.0202 0.1449 0.1449

Activities

Activity type Activity value Assay description Source Reference
AUC N (ADMET) = 0.02 uM hr dose-1 Area under curve of the compound was determined in rat after peroral administration ChEMBL. 15012998
AUC N (ADMET) = 0.02 uM hr dose-1 Area under curve of the compound was determined in rat after p.o. administration ChEMBL. 15012997
Clp (ADMET) = 64 ml min-1 kg-1 Clearance of the compound was determined rat ChEMBL. 15012998
Clp (ADMET) = 64 ml min-1 kg-1 Plasma clearance of the compound was determined in rat ChEMBL. 15012997
F (ADMET) = 4.1 % Oral bioavailability in rat ChEMBL. 15012998
F (ADMET) = 4.1 % Oral bioavailability in rat ChEMBL. 15012997
IC50 (binding) = -0.079 Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells ChEMBL. 18538451
IC50 (binding) = 1.2 nM Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells ChEMBL. 15012998
IC50 (binding) = 1.2 nM Inhibitory concentration of the compound to displace [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cell ChEMBL. 15012997
IC50 (binding) = 1.2 nM Inhibitory concentration to displace [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells ChEMBL. 15012999
IC50 (binding) = 1.2 nM Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells ChEMBL. 15012998
IC50 (binding) = 1.2 nM Inhibitory concentration of the compound to displace [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cell ChEMBL. 15012997
IC50 (binding) = 1.2 nM Inhibitory concentration to displace [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells ChEMBL. 15012999
IC50 (binding) = 1.2 nM Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells ChEMBL. 18538451
IC50 (binding) = 2 nM Inhibitory concentration of compound to displace [125I]-MIP-1 alpha from CX3C chemokine receptor 5 ChEMBL. 15012998
IC50 (binding) = 2 nM Inhibitory concentration of compound to displace [125I]-MIP-1 alpha from CX3C chemokine receptor 5 ChEMBL. 15012998
IC50 (binding) = 2.1 nM Inhibitory concentration of the compound to displace [125I]-MIP-1 alpha from CX3C chemokine receptor 5 ChEMBL. 15012997
IC50 (binding) = 2.1 nM Inhibitory concentration of the compound to displace [125I]-MIP-1 alpha from CX3C chemokine receptor 5 ChEMBL. 15012997
IC90 (functional) = 0.4 nM In vitro antiviral activity against HIV-1 infected HeLa cells ChEMBL. 15012998
IC90 (functional) = 0.4 nM In vitro antiviral activity against HIV-1 infected HeLa cells ChEMBL. 15012997
IC90 (functional) = 0.4 nM In vitro antiviral activity against HIV-1 infected HeLa cells ChEMBL. 15012998
IC95 (functional) = 0.4 nM Inhibition of HIV-1 infectivity using BAL-1 strain against HeLa cell line was determined ChEMBL. 15012999
IC95 (functional) = 0.4 nM Inhibition of HIV-1 infectivity using BAL-1 strain against HeLa cell line was determined ChEMBL. 15012999
IC95 (functional) < 8 nM Inhibition of HIV-1 infectivity usingperipheral bloodmonon uclear cells against the BAL-1 strain ChEMBL. 15012998
IC95 (functional) < 8 nM Inhibition of HIV-1 infectivity usingperipheral bloodmonon uclear cells against the BAL-1 strain in the presence of 50% normal human serum (NHS) ChEMBL. 15012998
IC95 (functional) < 8 nM Inhibition of HIV-1 infectivity using peripheral bloodmonon uclear cells against the BAL-1 strain in the presence of 50% normal human serum (NHS) ChEMBL. 15012999
T1/2 (ADMET) = 0.82 hr Hafl life of the compound was determined rat ChEMBL. 15012998
T1/2 (ADMET) = 0.82 hr Hafl life of the compound was determined in rat ChEMBL. 15012997
Vdss (ADMET) = 3.4 l kg-1 Volumes of distribution of the compound was determined in rat after peroral administration ChEMBL. 15012998

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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