Detailed information for compound 63513

Basic information

Technical information
  • TDR Targets ID: 63513
  • Name: (2R)-N-hydroxy-3-methyl-2-[(4-phenoxyphenyl)s ulfonylamino]butanamide
  • MW: 364.416 | Formula: C17H20N2O5S
  • H donors: 3 H acceptors: 4 LogP: 2.64 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@@H](C(C)C)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1
  • InChi: 1S/C17H20N2O5S/c1-12(2)16(17(20)18-21)19-25(22,23)15-10-8-14(9-11-15)24-13-6-4-3-5-7-13/h3-12,16,19,21H,1-2H3,(H,18,20)/t16-/m1/s1
  • InChiKey: NQPIHEUUYRAYII-MRXNPFEDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-3-methyl-2-[(4-phenoxyphenyl)sulfonylamino]butanehydroxamic acid
  • (2R)-N-hydroxy-3-methyl-2-[[4-(phenoxy)phenyl]sulfonylamino]butanamide
  • (2R)-3-methyl-2-[[4-(phenoxy)phenyl]sulfonylamino]butanehydroxamic acid
  • hydroxamate analogue 22

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 3 (stromelysin 1, progelatinase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 7 (matrilysin, uterine) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 3 (stromelysin 1, progelatinase) 477 aa 431 aa 34.6 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 7 (matrilysin, uterine) 267 aa 234 aa 41.0 %
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0068 0.0034 0.0271
Echinococcus granulosus roundabout 2 0.0097 0.0081 0.0737
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0172 0.0204 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0024 0.0195
Brugia malayi Immunoglobulin I-set domain containing protein 0.0068 0.0034 0.0271
Schistosoma mansoni tyrosine kinase 0.0391 0.0563 0.5099
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0143 0.0156 0.0152
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0036 0.0031
Loa Loa (eye worm) hypothetical protein 0.009 0.007 0.0554
Brugia malayi cysteinyl tRNA synthetase protein 1 0.009 0.007 0.0554
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.019 0.0234 0.1865
Loa Loa (eye worm) TK/INSR protein kinase 0.0236 0.0308 0.2457
Toxoplasma gondii hypothetical protein 0.0062 0.0024 0.0714
Echinococcus granulosus epidermal growth factor receptor 0.0721 0.1104 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0122 0.0123 0.1112
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0518 0.0771 0.6984
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0123 0.0123 0.0119
Echinococcus multilocularis thioredoxin glutathione reductase 0.0054 0.0011 0.0097
Echinococcus multilocularis endonuclease reverse transcriptase 0.0062 0.0024 0.0222
Loa Loa (eye worm) hypothetical protein 0.005 0.0004 0.0031
Brugia malayi hypothetical protein 0.0068 0.0034 0.0271
Schistosoma mansoni tyrosine kinase 0.0391 0.0563 0.5099
Onchocerca volvulus Tyrosine kinase homolog 0.076 0.1168 1
Echinococcus granulosus Immunoglobulin 0.005 0.0004 0.0035
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0814 0.1255 1
Schistosoma mansoni tyrosine kinase 0.0236 0.0308 0.2793
Plasmodium vivax glutathione reductase, putative 0.0054 0.0011 0.032
Loa Loa (eye worm) thioredoxin reductase 0.0054 0.0011 0.0085
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0036 0.0323
Onchocerca volvulus 0.009 0.007 0.0394
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0136 0.0146 0.0142
Brugia malayi Hemopexin family protein 0.0172 0.0204 0.1623
Echinococcus granulosus thioredoxin glutathione reductase 0.0054 0.0011 0.0097
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0122 0.0123 0.0119
Schistosoma mansoni tyrosine kinase 0.0236 0.0308 0.2793
Treponema pallidum sodium- and chloride- dependent transporter 0.0172 0.0204 0.3554
Loa Loa (eye worm) hypothetical protein 0.0172 0.0204 0.1626
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.6154 1 1
Loa Loa (eye worm) matrixin family protein 0.0328 0.0459 0.3661
Echinococcus granulosus defective proboscis extension response 0.005 0.0004 0.0035
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0036 0.0031
Echinococcus granulosus insulin receptor 0.0236 0.0308 0.2793
Loa Loa (eye worm) hypothetical protein 0.019 0.0234 0.1865
Toxoplasma gondii kringle domain-containing protein 0.0062 0.0024 0.0714
Echinococcus multilocularis epidermal growth factor receptor 0.0391 0.0563 0.5099
Onchocerca volvulus 0.0122 0.0123 0.0859
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0237 0.031 0.2472
Schistosoma mansoni tyrosine kinase 0.0379 0.0544 0.4929
Mycobacterium tuberculosis Hypothetical protein 0.0058 0.0018 0.0014
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0172 0.0204 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.0178 0.1421
Schistosoma mansoni hypothetical protein 0.0062 0.0024 0.0222
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.0036 0.0031
Brugia malayi hypothetical protein 0.0058 0.0018 0.0142
Plasmodium falciparum cysteine repeat modular protein 4 0.0062 0.0024 0.0714
Loa Loa (eye worm) thymidylate synthase 0.0122 0.0123 0.0978
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0123 0.0123 0.0119
Echinococcus multilocularis neuroglian 0.0062 0.0025 0.0223
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0036 0.0323
Loa Loa (eye worm) norepinephrine transporter 0.0172 0.0204 0.1626
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.6154 1 1
Brugia malayi Matrixin family protein 0.0156 0.0178 0.1421
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0156 0.0178 0.1615
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0172 0.0204 0.1626
Loa Loa (eye worm) hypothetical protein 0.0249 0.033 0.2631
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0321 0.0448 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0024 0.0195
Plasmodium falciparum cysteine--tRNA ligase 0.009 0.007 0.3041
Loa Loa (eye worm) serotonin transporter b 0.0172 0.0204 0.1626
Brugia malayi Immunoglobulin I-set domain containing protein 0.0814 0.1255 1
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0844 0.1305 0.1301
Onchocerca volvulus 0.0172 0.0204 0.1567
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0066 0.003 0.0275
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0844 0.1305 0.1301
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0123 0.0123 0.0119
Echinococcus multilocularis 0.0221 0.0284 0.2577
Giardia lamblia Cysteinyl-tRNA synthetase 0.009 0.007 1
Brugia malayi Matrixin family protein 0.0156 0.0178 0.1421
Loa Loa (eye worm) hypothetical protein 0.0172 0.0204 0.1626
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.0036 0.0323
Echinococcus multilocularis epidermal growth factor receptor 0.0721 0.1104 1
Schistosoma mansoni cysteinyl-tRNA synthetase 0.009 0.007 0.063
Echinococcus granulosus endonuclease reverse transcriptase 0.0062 0.0024 0.0222
Echinococcus multilocularis thymidylate synthase 0.0122 0.0123 0.1112
Loa Loa (eye worm) hypothetical protein 0.0066 0.003 0.0242
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0123 0.0123 0.0119
Brugia malayi ephrin receptor 1 precursor 0.0242 0.0319 0.254
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0136 0.0146 0.0142
Trichomonas vaginalis set domain proteins, putative 0.0269 0.0364 1
Brugia malayi Matrixin family protein 0.0328 0.0459 0.3661
Plasmodium falciparum cysteine repeat modular protein 2 0.0062 0.0024 0.0714
Brugia malayi Fibronectin type III domain containing protein 0.0068 0.0034 0.0271
Loa Loa (eye worm) hypothetical protein 0.0156 0.0178 0.1421
Brugia malayi dihydrofolate reductase family protein 0.005 0.0004 0.0034
Plasmodium falciparum cysteine repeat modular protein 1 0.0062 0.0024 0.0714
Loa Loa (eye worm) hypothetical protein 0.0489 0.0723 0.5765
Schistosoma mansoni tyrosine kinase 0.0721 0.1104 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0195 0.0242 0.1393
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0172 0.0204 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0054 0.0011 0.0006
Schistosoma mansoni tyrosine kinase 0.0379 0.0544 0.4929
Echinococcus multilocularis dihydrofolate reductase 0.005 0.0004 0.0038
Plasmodium vivax hypothetical protein, conserved 0.0062 0.0024 0.1011
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0844 0.1305 1
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.009 0.007 0.3041
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.0036 0.1292
Echinococcus granulosus dihydrofolate reductase 0.005 0.0004 0.0038
Loa Loa (eye worm) matrixin family protein 0.0346 0.049 0.3902
Loa Loa (eye worm) hypothetical protein 0.0078 0.0051 0.0408
Brugia malayi thymidylate synthase 0.0122 0.0123 0.0978
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0123 0.0123 0.0119
Brugia malayi Matrixin family protein 0.0156 0.0178 0.1421
Echinococcus multilocularis roundabout 2 0.0097 0.0081 0.0737
Brugia malayi glutathione reductase 0.0054 0.0011 0.0085
Loa Loa (eye worm) TK/EGFR protein kinase 0.0721 0.1104 0.8795
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0143 0.0156 0.0152
Mycobacterium ulcerans thymidylate synthase 0.0122 0.0123 0.0119
Loa Loa (eye worm) hypothetical protein 0.0062 0.0024 0.0195
Echinococcus granulosus leucyl tRNA synthetase 0.009 0.007 0.063
Loa Loa (eye worm) hypothetical protein 0.005 0.0004 0.0031
Echinococcus granulosus neuroglian 0.0062 0.0025 0.0223
Schistosoma mansoni nephrin 0.0081 0.0055 0.0496
Onchocerca volvulus Matrilysin homolog 0.0346 0.049 0.4069
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.0036 0.0323
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0172 0.0204 1
Mycobacterium leprae PROBABLE HYDROLASE 0.019 0.0234 0.023
Toxoplasma gondii GCC2 and GCC3 domain-containing protein 0.0062 0.0024 0.0714
Schistosoma mansoni dihydrofolate reductase 0.005 0.0004 0.0038
Onchocerca volvulus Matrilysin homolog 0.0156 0.0178 0.1345
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.009 0.007 1
Brugia malayi GCC2 and GCC3 family protein 0.0062 0.0024 0.0195
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0136 0.0146 0.0142
Loa Loa (eye worm) glutathione reductase 0.0054 0.0011 0.0085
Brugia malayi Protein kinase domain containing protein 0.0236 0.0308 0.2457
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.009 0.007 0.3041
Echinococcus granulosus thymidylate synthase 0.0122 0.0123 0.1112
Schistosoma mansoni vesicular amine transporter 0.005 0.0004 0.0035
Schistosoma mansoni sodium/chloride dependent transporter 0.0172 0.0204 0.1849
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0254 0.0338 0.3066
Echinococcus multilocularis Immunoglobulin 0.005 0.0004 0.0035
Onchocerca volvulus Matrix metalloproteinase homolog 0.0346 0.049 0.4069
Loa Loa (eye worm) TK/EPH protein kinase 0.0635 0.0962 0.7664
Onchocerca volvulus 0.0172 0.0204 0.1571
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.009 0.007 0.1496
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.009 0.007 0.0065
Loa Loa (eye worm) dihydrofolate reductase 0.005 0.0004 0.0034
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0518 0.0771 0.6984
Echinococcus multilocularis insulin receptor 0.0236 0.0308 0.2793
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0195 0.0242 0.4547
Plasmodium vivax cysteine--tRNA ligase, putative 0.009 0.007 0.3263
Mycobacterium tuberculosis Probable oxidoreductase 0.0136 0.0146 0.0142
Schistosoma mansoni tyrosine kinase 0.0379 0.0544 0.4929
Schistosoma mansoni cell adhesion molecule 0.0084 0.0061 0.0548
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.009 0.007 0.3041
Brugia malayi Matrixin family protein 0.0156 0.0178 0.1421
Onchocerca volvulus 0.0489 0.0723 0.6113
Echinococcus multilocularis serotonin transporter 0.0172 0.0204 0.1849
Onchocerca volvulus 0.0156 0.0178 0.1345
Loa Loa (eye worm) hypothetical protein 0.0156 0.0178 0.1421
Mycobacterium tuberculosis Probable dehydrogenase 0.0123 0.0123 0.0119
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0172 0.0204 1
Plasmodium vivax cysteine repeat modular protein 2, putative 0.0062 0.0024 0.1011
Loa Loa (eye worm) hypothetical protein 0.005 0.0004 0.0031
Plasmodium vivax thioredoxin reductase, putative 0.0054 0.0011 0.032
Echinococcus granulosus ephrin type A receptor 4 A 0.0563 0.0844 0.7648
Schistosoma mansoni Neurotrimin precursor (hNT) 0.005 0.0004 0.0035
Loa Loa (eye worm) hypothetical protein 0.0068 0.0034 0.0271
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0391 0.0563 0.5099
Plasmodium falciparum conserved protein, unknown function 0.0062 0.0024 0.0714
Plasmodium vivax hypothetical protein, conserved 0.0062 0.0024 0.1011
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.019 0.0234 0.023
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0321 0.0448 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0058 0.0018 0.0369
Echinococcus multilocularis ephrin type A receptor 4 A 0.0563 0.0844 0.7648
Plasmodium falciparum cysteine--tRNA ligase 0.009 0.007 0.3041
Chlamydia trachomatis cysteine--tRNA ligase 0.009 0.007 0.1473
Loa Loa (eye worm) hypothetical protein 0.0172 0.0204 0.1626
Schistosoma mansoni hypothetical protein 0.0172 0.0204 0.1845
Echinococcus granulosus twitchin 0.0062 0.0025 0.0223
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0195 0.0242 0.535
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0122 0.0123 0.0119
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0036 0.0031
Mycobacterium ulcerans hydrolase 0.019 0.0234 0.023
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.005 0.0004 0.0035
Plasmodium vivax cysteine repeat modular protein 3, putative 0.0062 0.0024 0.1011
Echinococcus multilocularis Immunoglobulin 0.005 0.0004 0.0035
Brugia malayi Thioredoxin reductase 0.0054 0.0011 0.0085
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0172 0.0204 1
Echinococcus granulosus epidermal growth factor receptor 0.0391 0.0563 0.5099
Brugia malayi Pre-SET motif family protein 0.0237 0.031 0.2472
Loa Loa (eye worm) hypothetical protein 0.0068 0.0034 0.0271
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.009 0.007 0.0554
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0062 0.0024 0.1011
Leishmania major cysteinyl-tRNA synthetase, putative 0.009 0.007 0.3041
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0069 0.0036 0.1292
Schistosoma mansoni cysteinyl-tRNA synthetase 0.009 0.007 0.063
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.01 0.0086 0.0782
Loa Loa (eye worm) hypothetical protein 0.0062 0.0024 0.0195
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0254 0.0338 0.3066
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.009 0.007 0.3041
Plasmodium falciparum cysteine repeat modular protein 3 0.0062 0.0024 0.0714
Schistosoma mansoni ephrin receptor 0.05 0.0742 0.6725
Brugia malayi GCC2 and GCC3 family protein 0.0062 0.0024 0.0195
Onchocerca volvulus 0.0269 0.0364 0.2967
Loa Loa (eye worm) solute carrier family 6 member 4 0.0172 0.0204 0.1626
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0172 0.0204 0.1849
Onchocerca volvulus 0.0736 0.1128 0.9654
Loa Loa (eye worm) matrix metalloproteinase 0.0156 0.0178 0.1421
Echinococcus granulosus cysteinyl tRNA synthetase 0.009 0.007 0.063
Brugia malayi Dihydrofolate reductase 0.005 0.0004 0.0034
Brugia malayi GCC2 and GCC3 family protein 0.0062 0.0024 0.0195
Echinococcus granulosus serotonin transporter 0.0172 0.0204 0.1849
Mycobacterium tuberculosis Probable reductase 0.0123 0.0123 0.0119
Brugia malayi GCC2 and GCC3 family protein 0.0062 0.0024 0.0195
Echinococcus multilocularis basement membrane specific heparan sulfate 0.005 0.0004 0.0035
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0844 0.1305 0.1301
Echinococcus multilocularis cysteinyl tRNA synthetase 0.009 0.007 0.063
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0195 0.0242 0.0238
Brugia malayi Furin-like cysteine rich region family protein 0.0721 0.1104 0.8795
Loa Loa (eye worm) hypothetical protein 0.0078 0.0051 0.0408

Activities

Activity type Activity value Assay description Source Reference
AUC 0-infinity (ADMET) = 3.17 ug hr ml-1 Pharmacokinetic parameters of the compound in rats following a single 5 mg/kg oral cassette gavage dose ChEMBL. 10649971
AUC 0-tldc (ADMET) = 2.17 ug hr ml-1 AUC in rats following a single 5 mg/kg oral cassette gavage dose ChEMBL. 10649971
C24 (ADMET) = 0 ug ml-1 Pharmacokinetic parameters of the compound in rats following a single 5 mg/kg oral cassette gavage dose ChEMBL. 10649971
Cmax (ADMET) = 0.31 ug ml-1 Pharmacokinetic parameters of the compound in rats following a single 5 mg/kg oral cassette gavage dose ChEMBL. 10649971
Cmax (ADMET) = 5.8 uM Maximum plasma concentration (Cmax) after p.o. administration of 200 mg/kg in mice ChEMBL. 9484512
Cmax (ADMET) = 5.8 uM Maximum plasma concentration (Cmax) after p.o. administration of 200 mg/kg in mice ChEMBL. 9484512
IC50 (binding) = 1 nM Inhibitory activity against MMP2 ChEMBL. 16451058
IC50 (binding) = 1 nM Inhibitory activity against MMP2 ChEMBL. 16451058
IC50 (binding) = 4 nM Inhibitory activity against MMP3 ChEMBL. 16451058
IC50 (binding) = 4 nM Inhibitory activity against MMP3 ChEMBL. 16451058
IC50 (binding) = 0.00054 uM Inhibitory activity against human gelatinase B (Matrix metalloproteinase-9) ChEMBL. 9484512
IC50 (binding) = 0.00054 uM Inhibitory activity against human gelatinase B (Matrix metalloproteinase-9) ChEMBL. 9484512
IC50 (binding) = 0.001 uM In vitro inhibition of matrix metalloproteinase-2 (MMP-2) ChEMBL. 10649971
IC50 (binding) = 0.001 uM In vitro inhibition of matrix metalloproteinase-2 (MMP-2) ChEMBL. 10649971
IC50 (binding) = 0.002 uM Inhibitory activity against human gelatinase A (matrix metalloproteinase-2 MMP2) ChEMBL. 9484512
IC50 (binding) = 0.002 uM In vitro inhibition of human recombinant matrix metalloproteinase-13 (MMP-13) ChEMBL. 10649971
IC50 (binding) = 0.002 uM Inhibitory activity against human gelatinase A (matrix metalloproteinase-2 MMP2) ChEMBL. 9484512
IC50 (binding) = 0.002 uM In vitro inhibition of human recombinant matrix metalloproteinase-13 (MMP-13) ChEMBL. 10649971
IC50 (binding) = 0.003 uM In vitro inhibition of matrix metalloproteinase-9 (MMP-9) ChEMBL. 10649971
IC50 (binding) = 0.003 uM In vitro inhibition of matrix metalloproteinase-9 (MMP-9) ChEMBL. 10649971
IC50 (binding) = 0.004 uM In vitro inhibition of recombinant human matrix metalloproteinase-3 (MMP-3) ChEMBL. 10649971
IC50 (binding) = 0.004 uM In vitro inhibition of recombinant human matrix metalloproteinase-3 (MMP-3) ChEMBL. 10649971
IC50 (binding) = 0.05 uM In vitro inhibition of human recombinant matrix metalloproteinase-1 (MMP-1) ChEMBL. 10649971
IC50 (binding) = 0.05 uM In vitro inhibition of human recombinant matrix metalloproteinase-1 (MMP-1) ChEMBL. 10649971
IC50 (binding) = 0.18 uM In vitro inhibition of matrix metalloproteinase-7 (MMP-7) ChEMBL. 10649971
IC50 (binding) = 0.18 uM In vitro inhibition of matrix metalloproteinase-7 (MMP-7) ChEMBL. 10649971
IC50 (binding) > 20 uM Inhibition of LF by MACK assay ChEMBL. 16338135
IC50 (binding) > 20 uM Inhibition of LF by MACK assay ChEMBL. 16338135
IC50 (binding) > 40 uM Inhibition of LF by FRET assay ChEMBL. 16338135
IC50 (binding) > 40 uM Inhibition of LF by FRET assay ChEMBL. 16338135
Inhibition (binding) Inhibitory activity against MMP8 ChEMBL. 16451058
Inhibition (binding) 0 Inhibitory activity against MMP8 ChEMBL. 16451058
T max (ADMET) = 0.33 hr Time to maximal concentration (tmax) in rats following a single 5 mg/kg oral cassette gavage dose ChEMBL. 10649971
T1/2 (ADMET) = 7.78 hr Half life (t1/2) in rats following a single 5 mg/kg oral cassette gavage dose ChEMBL. 10649971

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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