Detailed information for compound 1688655

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.295 | Formula: C22H17Cl2N3O3
  • H donors: 1 H acceptors: 3 LogP: 4.37 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(Cl)c2c(c1)c(c1ccc(=O)n(n1)Cc1ccccc1)c(n2CC(=O)O)C
  • InChi: 1S/C22H17Cl2N3O3/c1-13-21(16-9-15(23)10-17(24)22(16)26(13)12-20(29)30)18-7-8-19(28)27(25-18)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,29,30)
  • InChiKey: DQCKRZKWBCKZPP-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 prostaglandin D2 receptor 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0197 0.9065 1
Trypanosoma brucei fatty acid desaturase, putative 0.0215 1 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.0197 0.9065 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0215 1 1
Echinococcus multilocularis geminin 0.0167 0.7452 1
Brugia malayi acyl-CoA desaturase 0.0197 0.9065 1
Brugia malayi jmjC domain containing protein 0.0094 0.3523 0.3887
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.3523 0.4728
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0606 0.0814
Onchocerca volvulus 0.0215 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0326 0.0437
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0881 0.1182
Schistosoma mansoni hypothetical protein 0.0167 0.7452 1
Giardia lamblia PHD finger protein 15 0.0029 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.1106 0.122
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0326 0.0359
Onchocerca volvulus 0.0215 1 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0 0.5
Leishmania major fatty-acid desaturase, putative 0.0215 1 0.5
Brugia malayi jmjC domain containing protein 0.0035 0.0326 0.0359
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0881 0.1182
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0881 0.1182
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0881 0.1182
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0881 0.1182
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0881 0.0972
Echinococcus granulosus jumonji domain containing protein 0.004 0.0606 0.0814
Echinococcus granulosus geminin 0.0167 0.7452 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0881 0.0972
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.1649 0.1819
Schistosoma mansoni jumonji domain containing protein 0.0075 0.2481 0.3329
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0326 0.0437
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0881 0.1182
Plasmodium falciparum stearoyl-CoA desaturase 0.0197 0.9065 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.3523 0.4728
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0881 0.1182
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0326 0.0437
Schistosoma mansoni hypothetical protein 0.0167 0.7452 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0326 0.0437

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.69 uM Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method ChEMBL. 22651823

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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