Detailed information for compound 1494003

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 705.993 | Formula: C31H27Cl3N4O7S
  • H donors: 3 H acceptors: 7 LogP: 4.79 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C(=O)N1CCc2c(C1)cc(c(c2Cl)C(=O)N[C@H](C(=O)O)CNC(=O)c1cn(c2c1cc(C)cc2)S(=O)(=O)C)Cl
  • InChi: 1S/C31H27Cl3N4O7S/c1-16-3-8-25-21(11-16)22(15-38(25)46(2,44)45)28(39)35-13-24(31(42)43)36-29(40)26-23(33)12-18-14-37(10-9-20(18)27(26)34)30(41)17-4-6-19(32)7-5-17/h3-8,11-12,15,24H,9-10,13-14H2,1-2H3,(H,35,39)(H,36,40)(H,42,43)/t24-/m0/s1
  • InChiKey: GWKUQIDUBUTSSN-DEOSSOPVSA-N  

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 integrin, beta 2 (complement component 3 receptor 3 and 4 subunit) Starlite/ChEMBL References
Homo sapiens intercellular adhesion molecule 1 References
Homo sapiens integrin, alpha L (antigen CD11A (p180), lymphocyte function-associated antigen 1 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959

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
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0087 0 0.5
Loa Loa (eye worm) integrin beta-2 0.0439 0.3904 0.3904
Schistosoma mansoni integrin beta subunit 0.0253 0.1835 0.2881
Leishmania major UDP-galactopyranose mutase 0.0087 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0087 0 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0662 0.6371 0.5
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0112 0.0273 0.0273
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0662 0.6371 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0087 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0087 0 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0662 0.6371 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0087 0 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0087 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0087 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0989 1 1
Echinococcus granulosus integrin beta 2 0.0322 0.26 0.481
Onchocerca volvulus 0.0087 0 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0087 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0963 0.971 0.971
Echinococcus granulosus protoporphyrinogen oxidase 0.0575 0.5405 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0662 0.6371 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0662 0.6371 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.0273 0.0273
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0087 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0087 0 0.5
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0575 0.5405 1
Loa Loa (eye worm) integrin alpha pat-2 0.0146 0.0656 0.0656
Echinococcus multilocularis integrin beta 2 0.0322 0.26 0.4081
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0087 0 0.5
Brugia malayi Integrin beta pat-3 precursor 0.0439 0.3904 0.3904

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.026 uM Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells ChEMBL. 21109434
IC50 (binding) = 11 uM Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum ChEMBL. 21109434

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.