Detailed information for compound 1784805

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.296 | Formula: C22H18Cl2N2O3
  • H donors: 3 H acceptors: 3 LogP: 5.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)NC(=O)[C@H](NC(=O)c1ccc(cc1O)Cl)Cc1ccccc1
  • InChi: 1S/C22H18Cl2N2O3/c23-15-6-9-17(10-7-15)25-22(29)19(12-14-4-2-1-3-5-14)26-21(28)18-11-8-16(24)13-20(18)27/h1-11,13,19,27H,12H2,(H,25,29)(H,26,28)/t19-/m1/s1
  • InChiKey: QBKIWIGIOXZEFM-LJQANCHMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis histone deacetylase 6 0.006 0.2648 0.2648
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.2861 0.5
Loa Loa (eye worm) glutamate receptor 0.0048 0.1847 0.2162
Schistosoma mansoni histone deacetylase 0.0063 0.2861 0.2861
Echinococcus multilocularis carboxylesterase 5A 0.0067 0.3135 0.3135
Entamoeba histolytica histone deacetylase, putative 0.0063 0.2861 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0752 0.088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1752 0.1752
Schistosoma mansoni histone deacetylase 4 5 0.006 0.2648 0.2648
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.2861 0.5
Leishmania major histone deacetylase, putative 0.0063 0.2861 1
Schistosoma mansoni histone deacetylase 0.0063 0.2861 0.2861
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1752 0.1752
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0149 0.8543 0.8543
Echinococcus granulosus histone deacetylase 3 0.0063 0.2861 0.2861
Plasmodium vivax histone deacetylase 1, putative 0.0063 0.2861 1
Echinococcus multilocularis histone deacetylase 0.006 0.2648 0.2648
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1752 0.1752
Echinococcus multilocularis histone deacetylase 1 0.0063 0.2861 0.2861
Brugia malayi Carboxylesterase family protein 0.0067 0.3135 0.4682
Echinococcus granulosus metabotropic glutamate receptor 2 0.0101 0.5399 0.5399
Toxoplasma gondii histone deacetylase HDAC3 0.0063 0.2861 1
Schistosoma mansoni histone deacetylase 4 5 0.006 0.2648 0.2648
Echinococcus multilocularis histone deacetylase 6 0.006 0.2648 0.2648
Loa Loa (eye worm) histone deacetylase 1 0.0063 0.2861 0.3348
Trypanosoma cruzi histone deacetylase 1, putative 0.0063 0.2861 1
Echinococcus granulosus histone deacetylase 6 0.006 0.2648 0.2648
Schistosoma mansoni metabotropic glutamate receptor 0.0101 0.5399 0.5399
Plasmodium falciparum histone deacetylase 1 0.0063 0.2861 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.002 0 0.5
Schistosoma mansoni histone deacetylase hda2 0.006 0.2648 0.2648
Echinococcus granulosus histone deacetylase 6 0.006 0.2648 0.2648
Echinococcus granulosus acetylcholinesterase 0.0067 0.3135 0.3135
Echinococcus multilocularis histone deacetylase 3 0.0063 0.2861 0.2861
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.011 0.5944 0.8878
Toxoplasma gondii histone deacetylase HDAC2 0.0063 0.2861 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0121 0.6696 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.3135 0.367
Loa Loa (eye worm) hypothetical protein 0.0149 0.8543 1
Loa Loa (eye worm) histone deacetylase 0.006 0.2648 0.31
Schistosoma mansoni metabotropic glutamate receptor 0.0059 0.2599 0.2599
Echinococcus granulosus histone deacetylase 0.006 0.2648 0.2648
Brugia malayi Histone deacetylase family protein 0.006 0.2648 0.3955
Trypanosoma cruzi histone deacetylase 1, putative 0.0063 0.2861 1
Brugia malayi Histone deacetylase family protein 0.006 0.2648 0.3955
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1752 0.1752
Echinococcus multilocularis acetylcholinesterase 0.0067 0.3135 0.3135
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.2861 0.5
Brugia malayi metabotropic glutamate receptor type 2 0.0059 0.2599 0.3881
Echinococcus granulosus histone deacetylase 6 0.006 0.2648 0.2648
Loa Loa (eye worm) hypothetical protein 0.0042 0.1462 0.1712
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0137 0.7792 0.7792
Loa Loa (eye worm) hypothetical protein 0.0063 0.2861 0.3348
Loa Loa (eye worm) hypothetical protein 0.0067 0.3135 0.367
Brugia malayi histone deacetylase 1 (HD1) 0.0063 0.2861 0.4272
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1752 0.1752
Giardia lamblia Histone deacetylase 0.0063 0.2861 0.5
Brugia malayi Receptor family ligand binding region containing protein 0.0031 0.0752 0.1122
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0063 0.2861 0.5
Echinococcus multilocularis histone deacetylase 7 0.006 0.2648 0.2648
Schistosoma mansoni hypothetical protein 0.0171 1 1
Echinococcus granulosus histone deacetylase 7 0.006 0.2648 0.2648
Loa Loa (eye worm) histone deacetylase 7A 0.006 0.2648 0.31
Brugia malayi Carboxylesterase family protein 0.0067 0.3135 0.4682
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 0.3135 0.367
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1752 0.2617
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1752 0.1752
Brugia malayi Histone deacetylase 1 0.0063 0.2861 0.4272
Echinococcus granulosus carboxylesterase 5A 0.0067 0.3135 0.3135
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.2861 0.5
Echinococcus multilocularis acetylcholinesterase 0.0067 0.3135 0.3135
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.3135 0.3135
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0063 0.2861 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.2861 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0101 0.5399 0.5399
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0063 0.2861 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1752 0.2051
Echinococcus multilocularis histone deacetylase 6 0.006 0.2648 0.2648
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0031 0.0752 0.088
Loa Loa (eye worm) glutamate receptor 0.0121 0.6696 0.7838
Loa Loa (eye worm) carboxylesterase 0.0067 0.3135 0.367
Leishmania major histone deacetylase, putative 0.0063 0.2861 1
Loa Loa (eye worm) histone deacetylase 3 0.0063 0.2861 0.3348
Loa Loa (eye worm) hypothetical protein 0.0042 0.1462 0.1712
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0031 0.0752 0.088
Echinococcus granulosus acetylcholinesterase 0.0067 0.3135 0.3135
Brugia malayi histone deacetylase 3 (HD3) 0.0063 0.2861 0.4272
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.2861 0.5
Trypanosoma brucei histone deacetylase 1 0.0063 0.2861 1
Echinococcus multilocularis geminin 0.0171 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0149 0.8543 0.8543
Onchocerca volvulus Poor gastrulation protein homolog 0.002 0 0.5
Echinococcus granulosus histone deacetylase 1 0.0063 0.2861 0.2861
Schistosoma mansoni hypothetical protein 0.0171 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1752 0.1752

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Cytotoxicity against human MCF7 cells after 72 hrs by calcein-AM assay ChEMBL. 23981532

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23981532

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

No literature references available for this target.

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