Detailed information for compound 1542703

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.867 | Formula: C22H21ClN2O2
  • H donors: 0 H acceptors: 0 LogP: 5.4 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(cc2c1OCO2)N(c1cc2C3CCC(c2c2c1ccn2C)C3)C
  • InChi: 1S/C22H21ClN2O2/c1-24-6-5-15-18(10-16-12-3-4-13(7-12)20(16)21(15)24)25(2)14-8-17(23)22-19(9-14)26-11-27-22/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3
  • InChiKey: DKHWRCTWSOVMGM-UHFFFAOYSA-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 SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.1453 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0309 0.582 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.1453 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0173 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0309 0.582 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0173 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2543 0.2412
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.1453 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0309 0.582 1
Brugia malayi hypothetical protein 0.0025 0.0173 0.0173
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0044 0.0558 0.0558
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.1453 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0044 0.0558 1
Plasmodium falciparum ornithine aminotransferase 0.0044 0.0558 1
Brugia malayi MH2 domain containing protein 0.0144 0.2543 0.2543
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.1453 0.1453
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0309 0.582 1
Leishmania major hypothetical protein, conserved 0.0025 0.0173 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0173 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0309 0.582 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2543 0.2412
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.1453 1
Loa Loa (eye worm) pax transcription factor protein 2 0.052 1 1
Onchocerca volvulus 0.052 1 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0044 0.0558 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.1453 0.1303
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.1453 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0044 0.0558 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.1453 1
Plasmodium vivax ornithine aminotransferase, putative 0.0044 0.0558 1
Mycobacterium ulcerans hypothetical protein 0.0309 0.582 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0281 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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.

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