Detailed information for compound 1638340

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.453 | Formula: C25H22N2O4
  • H donors: 1 H acceptors: 3 LogP: 3.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C1=NCC(=O)N(c2c1cccc2)Cc1ccccc1)CC(=O)O
  • InChi: 1S/C25H22N2O4/c1-31-22-12-11-18(14-24(29)30)13-20(22)25-19-9-5-6-10-21(19)27(23(28)15-26-25)16-17-7-3-2-4-8-17/h2-13H,14-16H2,1H3,(H,29,30)
  • InChiKey: VNYIESSUMLDRIN-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
Homo sapiens prostaglandin D2 receptor (DP) 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis rhodopsin orphan GPCR prostaglandin D2 receptor (DP) 359 aa 312 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.01 0.2809 0.8342
Echinococcus multilocularis lysosomal protective protein 0.0285 1 1
Loa Loa (eye worm) glutathione reductase 0.0044 0.0615 0.0187
Brugia malayi glutathione reductase 0.0044 0.0615 0.0187
Echinococcus multilocularis geminin 0.0197 0.6573 0.634
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.1146 0.0742
Echinococcus granulosus lysosomal protective protein 0.0285 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.01 0.2809 0.8342
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.1146 0.0742
Toxoplasma gondii thioredoxin reductase 0.0044 0.0615 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.1146 0.0742
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0285 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.01 0.2809 0.8342
Brugia malayi Thioredoxin reductase 0.0044 0.0615 0.0187
Schistosoma mansoni hypothetical protein 0.0197 0.6573 0.6573
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0672 0.0672
Echinococcus granulosus geminin 0.0197 0.6573 0.634
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0672 0.0672
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0285 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.01 0.2809 0.8342
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0112 0.3245 1
Plasmodium vivax glutathione reductase, putative 0.0044 0.0615 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0285 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0672 0.0247
Schistosoma mansoni hypothetical protein 0.0197 0.6573 0.6573
Plasmodium vivax thioredoxin reductase, putative 0.0044 0.0615 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0672 0.0037
Plasmodium falciparum thioredoxin reductase 0.0044 0.0615 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0285 1 1
Schistosoma mansoni hypothetical protein 0.0039 0.0436 0.0436
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0672 0.0247
Mycobacterium tuberculosis Probable oxidoreductase 0.0112 0.3245 1
Loa Loa (eye worm) hypothetical protein 0.0285 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0672 0.0672
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.01 0.2809 0.8342
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0112 0.3245 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0672 0.0037
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0112 0.3245 1
Plasmodium falciparum glutathione reductase 0.0044 0.0615 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0285 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0672 0.0037
Loa Loa (eye worm) hypothetical protein 0.0058 0.1146 0.0742
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0285 1 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0285 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0285 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0285 1 1
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0257 0.8903 0.8828
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0672 0.0037
Mycobacterium tuberculosis Probable reductase 0.01 0.2809 0.8342
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0257 0.8903 0.8828
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0285 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0044 0.0615 0.0187
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0285 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.005 uM Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA ChEMBL. 24900341
IC50 (binding) = 0.06 uM Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 50% human plasma ChEMBL. 24900341
IC50 (binding) > 10 uM Binding affinity to PGD1 ChEMBL. 24900341

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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