Detailed information for compound 518719

Basic information

Technical information
  • TDR Targets ID: 518719
  • Name: (3R,4R)-4-[[4-[(2-tert-butylpyrazolo[1,5-a]py ridin-3-yl)methyl]benzoyl]amino]-N-hydroxyoxa ne-3-carboxamide
  • MW: 450.53 | Formula: C25H30N4O4
  • H donors: 3 H acceptors: 4 LogP: 3.36 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H]1COCC[C@H]1NC(=O)c1ccc(cc1)Cc1c2ccccn2nc1C(C)(C)C
  • InChi: 1S/C25H30N4O4/c1-25(2,3)22-18(21-6-4-5-12-29(21)27-22)14-16-7-9-17(10-8-16)23(30)26-20-11-13-33-15-19(20)24(31)28-32/h4-10,12,19-20,32H,11,13-15H2,1-3H3,(H,26,30)(H,28,31)/t19-,20+/m0/s1
  • InChiKey: KCBXQUWPZNVZIG-VQTJNVASSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(2-tert-butylpyrazolo[1,5-a]pyridin-3-yl)methyl]-N-[(3R,4R)-3-(hydroxycarbamoyl)tetrahydropyran-4-yl]benzamide
  • 4-[(2-tert-butyl-3-pyrazolo[1,5-a]pyridinyl)methyl]-N-[(3R,4R)-3-[(hydroxyamino)-oxomethyl]-4-tetrahydropyranyl]benzamide
  • (3R,4R)-4-[[4-[(2-tert-butylpyrazolo[1,5-a]pyridin-3-yl)methyl]phenyl]carbonylamino]-N-hydroxy-oxane-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 12 (macrophage elastase) Starlite/ChEMBL References
Sus scrofa ADAM17 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 7 (matrilysin, uterine) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 3 (stromelysin 1, progelatinase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus Blood coagulation inhibitor Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Putative glutaminase 3 ADAM17   112 aa 105 aa 45.7 %
Echinococcus granulosus disintegrin and metalloproteinase ADAM17   112 aa 99 aa 42.4 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 7 (matrilysin, uterine) 267 aa 234 aa 41.0 %
Trypanosoma congolense hypothetical protein, conserved ADAM17   112 aa 100 aa 29.0 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 12 (macrophage elastase) 470 aa 467 aa 32.1 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 3 (stromelysin 1, progelatinase) 477 aa 431 aa 34.6 %
Echinococcus multilocularis disintegrin and metalloproteinase ADAM17   112 aa 99 aa 42.4 %
Plasmodium yoelii A/G-specific adenine glycosylase, putative ADAM17   112 aa 109 aa 24.8 %
Onchocerca volvulus ADAM17   112 aa 98 aa 41.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus FTZ F1 alpha 0.015 0.1832 0.1832
Schistosoma mansoni coup transcription factor 0.015 0.1832 0.2274
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.015 0.1832 0.2274
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0071 0.0625 0.0776
Echinococcus multilocularis jun protein 0.0088 0.0892 0.0892
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0088 0.0892 0.0892
Schistosoma mansoni hypothetical protein 0.004 0.0154 0.0191
Loa Loa (eye worm) hypothetical protein 0.0079 0.0754 0.1072
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0079 0.0754 0.0754
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0071 0.0625 0.0625
Loa Loa (eye worm) hypothetical protein 0.0109 0.1206 0.1713
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0061 0.0479 0.0479
Mycobacterium leprae PROBABLE HYDROLASE 0.0132 0.1567 0.5
Brugia malayi orphan nuclear receptor NR2E1 0.0071 0.0625 0.0888
Onchocerca volvulus Matrilysin homolog 0.0241 0.3226 0.4593
Brugia malayi Matrixin family protein 0.0109 0.1206 0.1713
Brugia malayi conserved hypotetical protein 0.0071 0.0625 0.0888
Echinococcus multilocularis survival motor neuron protein 1 0.0262 0.3538 0.3538
Onchocerca volvulus 0.0071 0.0625 0.089
Onchocerca volvulus 0.0053 0.0361 0.0514
Brugia malayi Nuclear hormone receptor family member nhr-49 0.015 0.1832 0.2603
Brugia malayi Nuclear hormone receptor family member nhr-41 0.015 0.1832 0.2603
Schistosoma mansoni Tr4/Tr2 (homologue) 0.015 0.1832 0.2274
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0572 0.071
Brugia malayi hypothetical protein 0.004 0.0154 0.0219
Brugia malayi Matrixin family protein 0.0213 0.2799 0.3976
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0294 0.4032 0.4032
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0061 0.0479 0.0479
Loa Loa (eye worm) nuclear hormone receptor 0.0071 0.0625 0.0888
Loa Loa (eye worm) hypothetical protein 0.0109 0.1206 0.1713
Echinococcus multilocularis tumor protein p63 0.0686 1 1
Brugia malayi Matrixin family protein 0.0109 0.1206 0.1713
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0154 0.0191
Plasmodium vivax SET domain protein, putative 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.1567 0.2226
Loa Loa (eye worm) hypothetical protein 0.0079 0.0754 0.1072
Brugia malayi bZIP transcription factor family protein 0.0088 0.0892 0.1267
Loa Loa (eye worm) hypothetical protein 0.0109 0.1206 0.1713
Schistosoma mansoni lozenge 0.0062 0.0485 0.0602
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0071 0.0625 0.0625
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.015 0.1832 0.2603
Loa Loa (eye worm) hypothetical protein 0.015 0.1832 0.2603
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Echinococcus granulosus transcription factor Dp 1 0.0042 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Loa Loa (eye worm) hypothetical protein 0.0294 0.4032 0.5728
Brugia malayi Pre-SET motif family protein 0.0207 0.2706 0.3844
Brugia malayi nuclear receptor NHR-88 0.0071 0.0625 0.0888
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0073 0.0661 0.0939
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0259 0.3496 0.3496
Echinococcus granulosus jun protein 0.0088 0.0892 0.0892
Mycobacterium ulcerans hydrolase 0.0132 0.1567 1
Brugia malayi Matrixin family protein 0.0109 0.1206 0.1713
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.0572 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0241 0.3226 0.4593
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0071 0.0625 0.0888
Onchocerca volvulus 0.0071 0.0625 0.089
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0661 0.5
Brugia malayi nuclear receptor RXR 0.0079 0.0754 0.1072
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0071 0.0625 0.0625
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0132 0.1567 0.2226
Brugia malayi Nuclear hormone receptor family member nhr-14 0.015 0.1832 0.2603
Brugia malayi Nuclear hormone receptor-like 1 0.015 0.1832 0.2603
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0071 0.0625 0.0776
Loa Loa (eye worm) hypothetical protein 0.015 0.1832 0.2603
Echinococcus granulosus Nuclear hormone receptor HR96 0.0071 0.0625 0.0625
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.015 0.1832 0.2274
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0079 0.0754 0.1072
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0572 0.071
Echinococcus multilocularis adam 17 protease 0.0557 0.8045 0.8045
Onchocerca volvulus Bile acid receptor homolog 0.015 0.1832 0.2609
Onchocerca volvulus Protein ultraspiracle homolog 0.015 0.1832 0.2609
Brugia malayi nuclear hormone receptor 0.0071 0.0625 0.0888
Schistosoma mansoni hypothetical protein 0.0408 0.5772 0.7163
Brugia malayi hypothetical protein 0.0079 0.0754 0.1072
Brugia malayi hypothetical protein 0.049 0.7023 0.9978
Brugia malayi hypothetical protein 0.0262 0.3538 0.5027
Schistosoma mansoni nuclear hormone receptor 0.0071 0.0625 0.0776
Brugia malayi Nuclear hormone receptor family member nhr-19 0.015 0.1832 0.2603
Schistosoma mansoni survival motor neuron protein 0.0053 0.0361 0.0448
Loa Loa (eye worm) hypothetical protein 0.015 0.1832 0.2603
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0073 0.0661 0.0939
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0263 0.356 0.5057
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0263 0.356 0.356
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0073 0.0661 0.0661
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.0572 0.0572
Echinococcus multilocularis thyroid hormone receptor alpha 0.0558 0.8057 0.8057
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0088 0.0892 0.0892
Schistosoma mansoni nuclear hormone receptor 0.0071 0.0625 0.0776
Loa Loa (eye worm) hypothetical protein 0.015 0.1832 0.2603
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0154 0.0154
Echinococcus multilocularis nuclear receptor nhr 48 0.0071 0.0625 0.0625
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0661 0.5
Brugia malayi Nuclear hormone receptor E75 0.0071 0.0625 0.0888
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.015 0.1832 0.2274
Echinococcus granulosus nuclear receptor 2DBD gamma 0.015 0.1832 0.1832
Brugia malayi Nuclear hormone receptor family member nhr-3 0.015 0.1832 0.2603
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.015 0.1832 0.1832
Brugia malayi hypothetical protein 0.0071 0.0625 0.0888
Brugia malayi nuclear hormone receptor family member odr-7 0.0071 0.0625 0.0888
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0408 0.5772 0.5772
Schistosoma mansoni hypothetical protein 0.0072 0.064 0.0794
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0071 0.0625 0.089
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.018 0.2289 0.2289
Brugia malayi nuclear hormone receptor family member nhr-6 0.0071 0.0625 0.0888
Loa Loa (eye worm) matrix metalloproteinase 0.0109 0.1206 0.1713
Onchocerca volvulus 0.01 0.1077 0.1533
Brugia malayi Nuclear hormone receptor-like 1 0.0079 0.0754 0.1072
Loa Loa (eye worm) hypothetical protein 0.01 0.1077 0.153
Loa Loa (eye worm) hypothetical protein 0.0262 0.3538 0.5027
Brugia malayi Nuclear hormone receptor family member nhr-1 0.015 0.1832 0.2603
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.015 0.1832 0.1832
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.015 0.1832 0.1832
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.015 0.1832 0.1832
Schistosoma mansoni cellular tumor antigen P53 0.01 0.1077 0.1337
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.015 0.1832 0.2603
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0071 0.0625 0.0625
Schistosoma mansoni hypothetical protein 0.0053 0.0361 0.0448
Schistosoma mansoni nuclear receptor 0.0071 0.0625 0.0776
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0132 0.1567 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0661 0.5
Loa Loa (eye worm) matrixin family protein 0.0241 0.3226 0.4583
Onchocerca volvulus 0.049 0.7023 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0071 0.0625 0.0625
Schistosoma mansoni hypothetical protein 0.0104 0.114 0.1415
Loa Loa (eye worm) hypothetical protein 0.015 0.1832 0.2603
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0346 0.4819 0.4819
Echinococcus granulosus adam 17 protease 0.0557 0.8045 0.8045
Trichomonas vaginalis set domain proteins, putative 0.0236 0.3142 0.5
Brugia malayi Nuclear hormone receptor E75 0.0071 0.0625 0.0888
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0079 0.0754 0.0936
Brugia malayi nuclear receptor NHR-67 0.0071 0.0625 0.0888
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.015 0.1832 0.2603
Schistosoma mansoni zinc finger protein 0.0071 0.0625 0.0776
Schistosoma mansoni retinoic acid receptor RXR 0.0259 0.3496 0.434
Echinococcus granulosus nuclear factor of activated T cells 5 0.0077 0.0726 0.0726
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0073 0.0661 1
Brugia malayi Hemopexin family protein 0.0104 0.114 0.162
Brugia malayi follicle stimulating hormone receptor 0.0491 0.7039 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.015 0.1832 0.2603
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.015 0.1832 0.2609
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.0361 0.0513
Schistosoma mansoni thyroid hormone receptor 0.0558 0.8057 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.015 0.1832 0.2274
Loa Loa (eye worm) hypothetical protein 0.049 0.7023 0.9978
Schistosoma mansoni nuclear receptor 0.0071 0.0625 0.0776
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.015 0.1832 0.2603
Loa Loa (eye worm) runx1 0.0062 0.0485 0.0689
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.015 0.1832 0.2603
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0154 0.0154
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.015 0.1832 0.1832
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.015 0.1832 0.2603
Loa Loa (eye worm) hypothetical protein 0.015 0.1832 0.2603
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.0572 0.0572
Brugia malayi nuclear receptor NHR-88 0.015 0.1832 0.2603
Brugia malayi Nuclear hormone receptor family member nhr-25 0.015 0.1832 0.2603
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.015 0.1832 0.1832
Brugia malayi hypothetical protein 0.0071 0.0625 0.0888
Echinococcus granulosus ecdysone induced protein 78C 0.015 0.1832 0.1832
Schistosoma mansoni RAR-like nuclear receptor 0.015 0.1832 0.2274
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Brugia malayi Nuclear hormone receptor family member nhr-40 0.015 0.1832 0.2603
Brugia malayi nuclear hormone receptor 0.015 0.1832 0.2603
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0077 0.0726 0.0726
Brugia malayi hypothetical protein 0.0069 0.0603 0.0856
Onchocerca volvulus 0.0236 0.3144 0.4476
Brugia malayi photoreceptor-specific nuclear receptor 0.015 0.1832 0.2603
Echinococcus multilocularis FTZ F1 alpha 0.015 0.1832 0.1832
Onchocerca volvulus 0.0104 0.114 0.1623
Loa Loa (eye worm) hypothetical protein 0.0079 0.0754 0.1072
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.2706 0.3844
Loa Loa (eye worm) DR-78 0.0071 0.0625 0.0888
Brugia malayi ecdysteroid receptor 0.015 0.1832 0.2603
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.015 0.1832 0.1832
Schistosoma mansoni jun-related protein 0.0072 0.064 0.0794
Onchocerca volvulus 0.0109 0.1206 0.1717
Brugia malayi Steroid receptor seven-up type 2 0.015 0.1832 0.2603
Loa Loa (eye worm) nuclear receptor NHR-67 0.0071 0.0625 0.0888
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.015 0.1832 0.1832
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0079 0.0754 0.0936
Loa Loa (eye worm) hypothetical protein 0.0079 0.0754 0.1072
Brugia malayi Nuclear hormone receptor family member nhr-19 0.015 0.1832 0.2603
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0109 0.1206 0.1496
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.015 0.1832 0.1832
Onchocerca volvulus 0.015 0.1832 0.2609
Brugia malayi tailless protein 0.0071 0.0625 0.0888
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0346 0.4819 0.4819
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.005 0.0309 0.0384
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0079 0.0754 0.0754
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0408 0.5772 0.5772
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0071 0.0625 0.089
Echinococcus multilocularis ecdysone induced protein 78C 0.015 0.1832 0.1832
Brugia malayi Nuclear hormone receptor-like 1 0.0079 0.0754 0.1072
Echinococcus multilocularis transcription factor Dp 1 0.0042 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Brugia malayi nuclear receptor RXR 0.0071 0.0625 0.0888
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.015 0.1832 0.1832
Loa Loa (eye worm) hypothetical protein 0.0079 0.0754 0.1072
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.015 0.1832 0.2603
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0073 0.0661 0.0661
Brugia malayi hypothetical protein 0.0079 0.0754 0.1072
Schistosoma mansoni steroid hormone receptor ad4bp 0.015 0.1832 0.2274
Echinococcus granulosus Nuclear hormone receptor HR96 0.0071 0.0625 0.0625
Brugia malayi Nuclear hormone receptor family member nhr-25 0.015 0.1832 0.2603
Echinococcus granulosus nuclear receptor nhr 48 0.0071 0.0625 0.0625
Onchocerca volvulus 0.0069 0.0603 0.0858
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.015 0.1832 0.2603
Schistosoma mansoni thyroid hormone receptor 0.0558 0.8057 1
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0557 0.8045 0.9984
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0294 0.4032 0.4032
Loa Loa (eye worm) hypothetical protein 0.015 0.1832 0.2603
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0491 0.7039 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.015 0.1832 0.2603
Brugia malayi ecdysone receptor 0.0071 0.0625 0.0888
Schistosoma mansoni nuclear receptor nhr-48 0.0071 0.0625 0.0776
Loa Loa (eye worm) steroid hormone receptor 0.015 0.1832 0.2603
Loa Loa (eye worm) hypothetical protein 0.015 0.1832 0.2603
Loa Loa (eye worm) matrixin family protein 0.0213 0.2799 0.3976
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0073 0.0661 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0855 0.1214
Loa Loa (eye worm) hypothetical protein 0.049 0.7023 0.9978
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Schistosoma mansoni nuclear hormone receptor 0.015 0.1832 0.2274
Brugia malayi Matrixin family protein 0.0109 0.1206 0.1713
Brugia malayi steroid hormone receptor 0.015 0.1832 0.2603
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0263 0.356 0.4418
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0071 0.0625 0.0625
Echinococcus granulosus nuclear receptor 2DBD gamma 0.015 0.1832 0.1832
Onchocerca volvulus Matrilysin homolog 0.0109 0.1206 0.1717
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0071 0.0625 0.0888
Loa Loa (eye worm) hypothetical protein 0.0071 0.0625 0.0888
Echinococcus multilocularis Protein lozenge 0.0062 0.0485 0.0485
Schistosoma mansoni retinoid-x-receptor (RXR) 0.015 0.1832 0.2274
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0073 0.0661 0.0821
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0263 0.356 0.356
Schistosoma mansoni lipoxygenase 0.0061 0.0479 0.0594
Echinococcus granulosus survival motor neuron protein 1 0.0262 0.3538 0.3538
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0071 0.0625 0.0625

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 2981 nM.hr AUC in rat at 1 mg/kg, iv ChEMBL. 18282708
AUC (ADMET) = 3570 nM.hr AUC in rat at 2.5 mg/kg, po ChEMBL. 18282708
CL (ADMET) = 0.7 L/hr/kg Clearance in rat at 1 mg/kg, iv ChEMBL. 18282708
F (ADMET) = 48 % Bioavailability in rat at 2.5 mg/kg, po ChEMBL. 18282708
IC50 (binding) = 2.8 nM Inhibition of pig TACE ChEMBL. 18282708
IC50 (binding) = 2.8 nM Inhibition of pig TACE ChEMBL. 18282708
IC50 (functional) = 151 nM Inhibition of LPS-induced TNFalpha release in human whole blood ChEMBL. 18282708
IC50 (functional) = 151 nM Inhibition of LPS-induced TNFalpha release in human whole blood ChEMBL. 18282708
Ki (binding) = 160 nM Inhibition of MMP12 (unknown origin) ChEMBL. 18282708
Ki (binding) = 160 nM Inhibition of MMP12 (unknown origin) ChEMBL. 18282708
Ki (binding) = 726 nM Inhibition of MMP7 (unknown origin) ChEMBL. 18282708
Ki (binding) = 726 nM Inhibition of MMP7 (unknown origin) ChEMBL. 18282708
Ki (binding) > 3333 nM Inhibition of MMP2 (unknown origin) ChEMBL. 18282708
Ki (binding) > 3333 nM Inhibition of MMP2 (unknown origin) ChEMBL. 18282708
Ki (binding) > 4501 nM Inhibition of MMP3 (unknown origin) ChEMBL. 18282708
Ki (binding) > 4501 nM Inhibition of MMP3 (unknown origin) ChEMBL. 18282708
Papp (ADMET) = 4.3 10^-6 cm/s Apparent permeability from apical to basolateral side of the orally dosed human CaCO2 membrane ChEMBL. 18282708
t1/2 (ADMET) = 0.7 hr Half life in rat at 1 mg/kg, iv ChEMBL. 18282708
t1/2 (ADMET) = 2.1 hr Half life in rat at 2.5 mg/kg, po ChEMBL. 18282708
Vdss (ADMET) = 0.3 L/Kg Volume of distribution at steady state in rat at 1 mg/kg, iv ChEMBL. 18282708

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18282708

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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