Detailed information for compound 1494043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.456 | Formula: C21H20F2N2O4S
  • H donors: 1 H acceptors: 4 LogP: 2.94 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)S(=O)(=O)N([C@@H]1CCc2n(C1)c1ccc(cc1c2CC(=O)O)F)C
  • InChi: 1S/C21H20F2N2O4S/c1-24(30(28,29)16-6-2-13(22)3-7-16)15-5-9-20-18(11-21(26)27)17-10-14(23)4-8-19(17)25(20)12-15/h2-4,6-8,10,15H,5,9,11-12H2,1H3,(H,26,27)/t15-/m1/s1
  • InChiKey: JVXQRIFGHAEUFO-OAHLLOKOSA-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 prostaglandin D2 receptor (DP) Starlite/ChEMBL References
Homo sapiens thromboxane A2 receptor Starlite/ChEMBL References
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
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
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0317 0.5333 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0554 1 1
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0099 0.103 0.0378
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0081 0.0677 0.5
Treponema pallidum pyruvate oxidoreductase 0.0081 0.0677 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0081 0.0677 0.5
Echinococcus multilocularis geminin 0.0171 0.2447 1
Echinococcus granulosus geminin 0.0171 0.2447 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0237 0.3757 0.3757
Schistosoma mansoni acetolactate synthase 0.0474 0.8413 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0081 0.0677 0.5
Loa Loa (eye worm) ILVBL protein 0.0336 0.5696 1
Mycobacterium tuberculosis Probable reductase 0.0105 0.1165 0.1165
Mycobacterium ulcerans acetolactate synthase 0.0317 0.5333 0.4994
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0179 0.2617 1
Mycobacterium ulcerans hypothetical protein 0.0554 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.1397 0.1397
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0081 0.0677 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.1397 0.1397
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0105 0.1165 0.0151
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.1165 0.1165
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0081 0.0677 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.2447 0.0711
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0179 0.2617 1
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0179 0.2617 0.4906
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0317 0.5333 0.4994
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0317 0.5333 0.4994
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.1165 0.1165
Plasmodium falciparum acyl-CoA synthetase 0.0317 0.5333 1
Toxoplasma gondii thioredoxin reductase 0.0046 0 0.5
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0081 0.0677 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.1165 0.1165
Plasmodium vivax acyl-CoA synthetase, putative 0.0317 0.5333 1
Mycobacterium ulcerans hypothetical protein 0.0179 0.2617 0.208
Schistosoma mansoni acetolactate synthase 0.0474 0.8413 1
Schistosoma mansoni hypothetical protein 0.0171 0.2447 0.0711
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0554 1 1
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0081 0.0677 0.5
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0081 0.0677 0.0677
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0554 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.1397 0.1397
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.1397 0.0409
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0179 0.2617 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0318 0.5344 0.9382
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0179 0.2617 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.1165 0.1165
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0554 1 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0554 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.1165 0.1165
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0081 0.0677 0.5
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0554 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3 nM Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation ChEMBL. 21106375
IC50 (functional) = 11.5 nM Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change ChEMBL. 21106375
Ki (binding) = 4.6 nM Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay ChEMBL. 21106375
Ki (binding) = 284 nM Binding affinity to prostanoid DP1 receptor ChEMBL. 21106375
Ki (binding) = 1872 nM Binding affinity to thromboxane receptor ChEMBL. 21106375

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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