Detailed information for compound 978651

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 559.464 | Formula: C26H24Cl2N4O4S
  • H donors: 1 H acceptors: 6 LogP: 4.59 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N([C@@]1(C[C@H]1c1ccccc1)C(=O)O)CCn1cnnc1.Cl
  • InChi: 1S/C26H23ClN4O4S.ClH/c27-22-10-6-19(7-11-22)20-8-12-23(13-9-20)36(34,35)31(15-14-30-17-28-29-18-30)26(25(32)33)16-24(26)21-4-2-1-3-5-21;/h1-13,17-18,24H,14-16H2,(H,32,33);1H/t24-,26+;/m0./s1
  • InChiKey: GTYZNHSQUXSBAL-ZFGDHOEWSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ADAM metallopeptidase with thrombospondin type 1 motif, 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni ADAMTS5 peptidase (M12 family) Get druggable targets OG5_126771 All targets in OG5_126771
Brugia malayi ADAM-TS Spacer 1 family protein Get druggable targets OG5_126771 All targets in OG5_126771
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma japonicum ko:K08624 ADAM metallopeptidase with thrombospondin type 1 motif, 9, putative Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus granulosus a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus multilocularis a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
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
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0064 0.0067
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0433 0.8001 0.8451
Brugia malayi angiogenesis inhibito 0.0034 0.0061 0.0064
Schistosoma mansoni hypothetical protein 0.0073 0.084 0.0888
Schistosoma mansoni hypothetical protein 0.0034 0.0064 0.0067
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0031 0.0017 0.0018
Plasmodium falciparum transporter, putative 0.003 0 0.5
Brugia malayi ADAMTS-like protease 0.0034 0.0061 0.0064
Echinococcus granulosus ceramide glucosyltransferase 0.0507 0.9467 0.9467
Loa Loa (eye worm) hypothetical protein 0.0148 0.2339 0.247
Loa Loa (eye worm) ceramide glucosyltransferase 0.0507 0.9467 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.0487 0.0514
Plasmodium falciparum amino acid transporter, putative 0.003 0 0.5
Leishmania major lanosterol synthase, putative 0.0353 0.6399 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0064 0.0067
Echinococcus multilocularis neuropeptide s receptor 0.0534 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0201 0.3391 0.3582
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0064 0.0064
Brugia malayi ADAM-TS Spacer 1 family protein 0.0109 0.1566 0.1654
Schistosoma mansoni ceramide glucosyltransferase 0.0507 0.9467 1
Plasmodium vivax hypothetical protein, conserved 0.003 0 0.5
Toxoplasma gondii hypothetical protein 0.003 0 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.003 0 0.5
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0046 0.0302 0.0319
Brugia malayi hypothetical protein 0.0031 0.0017 0.0018
Echinococcus multilocularis ceramide glucosyltransferase 0.0507 0.9467 0.9467
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0433 0.8001 0.8451
Brugia malayi Cytochrome P450 family protein 0.0055 0.0487 0.0514
Echinococcus granulosus adam 0.0031 0.0017 0.0017
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0201 0.3391 0.3391
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0201 0.3391 0.3582
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.1509 0.1594
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0064 0.0067
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0046 0.0302 0.0302
Brugia malayi vesicular acetylcholine transporter unc-17 0.0433 0.8001 0.8451
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0231 0.3984 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0201 0.3391 0.3582
Plasmodium vivax amine transporter, putative 0.003 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.1509 0.1594
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.1509 0.1594
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0064 0.0067
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0064 0.0064
Toxoplasma gondii hypothetical protein 0.003 0 0.5
Echinococcus granulosus GPCR family 2 0.0034 0.0064 0.0064
Echinococcus multilocularis vesicular acetylcholine transporter 0.0433 0.8001 0.8001
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0064 0.0067
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.084 0.0888
Loa Loa (eye worm) hypothetical protein 0.0109 0.1566 0.1654
Echinococcus granulosus vesicular acetylcholine transporter 0.0433 0.8001 0.8001
Giardia lamblia Ceramide glucosyltransferase 0.023 0.3961 0.5
Brugia malayi Ceramide glucosyltransferase 0.0507 0.9467 1
Schistosoma mansoni hypothetical protein 0.0034 0.0064 0.0067
Brugia malayi hypothetical protein 0.0148 0.2339 0.247
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0201 0.3391 0.3582
Schistosoma mansoni vesicular acetylcholine transporter 0.0433 0.8001 0.8451
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.1509 0.1594
Loa Loa (eye worm) hypothetical protein 0.0031 0.0017 0.0018
Schistosoma mansoni hypothetical protein 0.0034 0.0064 0.0067
Echinococcus multilocularis neuropeptide receptor A26 0.0534 1 1
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0046 0.0302 0.0302
Loa Loa (eye worm) hypothetical protein 0.0073 0.084 0.0888
Onchocerca volvulus Papilin homolog 0.0035 0.008 0.0085
Schistosoma mansoni ceramide glucosyltransferase 0.0507 0.9467 1
Trypanosoma cruzi lanosterol synthase, putative 0.0376 0.6852 0.5
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0507 0.9467 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.003 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0034 0.0064 0.0064
Echinococcus granulosus neuropeptide receptor A26 0.0534 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.008 0.0085
Onchocerca volvulus 0.0148 0.2339 0.247
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.003 0 0.5
Echinococcus multilocularis adam 0.0031 0.0017 0.0017
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0064 0.0064
Trypanosoma brucei lanosterol synthase 0.0376 0.6852 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 0.3391 0.3582
Trypanosoma cruzi lanosterol synthase, putative 0.0376 0.6852 0.5
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0201 0.3391 0.3391

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of TACE at 10 uM ChEMBL. 19243944
Activity (binding) Inhibition of MMP1 at 10 uM ChEMBL. 19243944
IC50 (binding) = 0.19 uM Inhibition of recombinant aggrecanase 2 ChEMBL. 19243944

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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