Detailed information for compound 519347

Basic information

Technical information
  • TDR Targets ID: 519347
  • Name: (2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphen oxy)anilino]-N,2-dihydroxypropanamide
  • MW: 409.457 | Formula: C18H23N3O6S
  • H donors: 3 H acceptors: 5 LogP: 1.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H](CN(S(=O)(=O)N(C)C)c1ccc(cc1)Oc1ccc(cc1)C)O
  • InChi: 1S/C18H23N3O6S/c1-13-4-8-15(9-5-13)27-16-10-6-14(7-11-16)21(28(25,26)20(2)3)12-17(22)18(23)19-24/h4-11,17,22,24H,12H2,1-3H3,(H,19,23)/t17-/m0/s1
  • InChiKey: MDYILYKXSLZVLM-KRWDZBQOSA-N  

Network

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Synonyms

  • (2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-2-hydroxy-propanehydroxamic acid
  • (2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-2-hydroxypropanehydroxamic acid
  • (2S)-3-[dimethylsulfamoyl-[4-(4-methylphenoxy)phenyl]amino]-N,2-dihydroxy-propanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa 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
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 0.0083 0.2408 0.3899
Loa Loa (eye worm) matrixin family protein 0.0152 0.5548 0.8983
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0118 0.4013 0.3846
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0097 0.3024 1
Schistosoma mansoni lipoxygenase 0.0118 0.4013 0.6286
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0045 0.0655 0.1061
Echinococcus multilocularis geminin 0.017 0.6383 0.6283
Loa Loa (eye worm) hypothetical protein 0.0068 0.1724 0.2791
Onchocerca volvulus Matrilysin homolog 0.0152 0.5548 1
Schistosoma mansoni hypothetical protein 0.017 0.6383 1
Brugia malayi prolyl oligopeptidase family protein 0.0097 0.3024 0.4896
Loa Loa (eye worm) matrix metalloproteinase 0.0068 0.1724 0.2791
Schistosoma mansoni jumonji/arid domain-containing protein 0.0085 0.2494 0.3907
Schistosoma mansoni hypothetical protein 0.017 0.6383 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.3024 0.4896
Echinococcus multilocularis prolyl endopeptidase 0.0097 0.3024 0.283
Echinococcus granulosus geminin 0.017 0.6383 0.6283
Toxoplasma gondii prolyl endopeptidase 0.0097 0.3024 0.5
Mycobacterium ulcerans hydrolase 0.0083 0.2408 1
Schistosoma mansoni hypothetical protein 0.0097 0.3036 0.4756
Brugia malayi Calcitonin receptor-like protein seb-1 0.0045 0.0655 0.1061
Trypanosoma brucei prolyl endopeptidase 0.0097 0.3024 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0152 0.5548 1
Onchocerca volvulus Huntingtin homolog 0.0111 0.3674 0.5101
Echinococcus multilocularis lysine specific demethylase 5A 0.0085 0.2494 0.2286
Loa Loa (eye worm) hypothetical protein 0.0111 0.3674 0.595
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0083 0.2408 0.9321
Onchocerca volvulus 0.0097 0.3036 0.3431
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0068 0.1724 0.2701
Schistosoma mansoni lipoxygenase 0.0083 0.2379 0.3727
Echinococcus granulosus prolyl endopeptidase 0.0097 0.3024 0.283
Brugia malayi Matrixin family protein 0.0165 0.6176 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0118 0.4013 0.3846
Brugia malayi Matrixin family protein 0.0068 0.1724 0.2791
Brugia malayi Matrixin family protein 0.0068 0.1724 0.2791
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.014 0.4995 0.4856
Loa Loa (eye worm) hypothetical protein 0.0068 0.1724 0.2791
Brugia malayi jmjC domain containing protein 0.0085 0.2494 0.4038
Loa Loa (eye worm) jmjC domain-containing protein 0.0055 0.1085 0.1757
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0045 0.0655 0.1061
Loa Loa (eye worm) matrixin family protein 0.0165 0.6176 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0087 0.2558 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0249 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1724 0.2791
Brugia malayi hypothetical protein 0.0111 0.3674 0.595
Loa Loa (eye worm) hypothetical protein 0.0111 0.3674 0.595
Echinococcus granulosus lysine specific demethylase 5A 0.0085 0.2494 0.2286
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0097 0.3024 0.4737
Loa Loa (eye worm) jmjC domain-containing protein 0.0085 0.2494 0.4038
Brugia malayi Matrixin family protein 0.0068 0.1724 0.2791
Loa Loa (eye worm) hypothetical protein 0.0045 0.0655 0.1061
Mycobacterium leprae PROBABLE HYDROLASE 0.0083 0.2408 1
Onchocerca volvulus Huntingtin homolog 0.0111 0.3674 0.5101
Brugia malayi jmjC domain containing protein 0.014 0.4995 0.8088
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.01 0.3173 0.4971
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0083 0.2408 0.3899
Schistosoma mansoni jumonji/arid domain-containing protein 0.0085 0.2494 0.3907
Brugia malayi Matrixin family protein 0.0068 0.1724 0.2791
Trypanosoma cruzi prolyl endopeptidase 0.0097 0.3024 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.014 0.4995 0.4856
Loa Loa (eye worm) hypothetical protein 0.0059 0.1312 0.2125
Brugia malayi Hemopexin family protein 0.0097 0.3036 0.4916
Onchocerca volvulus Prolyl endopeptidase homolog 0.0097 0.3024 0.3399
Schistosoma mansoni jumonji domain containing protein 0.0122 0.418 0.6548
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0097 0.3024 0.4737

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 243 nM Inhibition of catalytic domain MMP9 (unknown origin) ChEMBL. 18086526
IC50 (binding) = 243 nM Inhibition of catalytic domain MMP9 (unknown origin) ChEMBL. 18086526
IC50 (binding) = 1057 nM Inhibition of full length MMP2 (unknown origin) ChEMBL. 18086526
IC50 (binding) = 1057 nM Inhibition of full length MMP2 (unknown origin) ChEMBL. 18086526
IC50 (binding) > 10 uM Inhibition of catalytic domain MMP1 (unknown origin) ChEMBL. 18086526
IC50 (binding) > 10 uM Inhibition of catalytic domain MMP1 (unknown origin) ChEMBL. 18086526
Ratio IC50 (binding) = 4.3 Selectivity ratio, IC50 for full length MMP2 (unknown origin) to IC50 for catalytic domain MMP9 (unknown origin) ChEMBL. 18086526

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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