Detailed information for compound 1494076

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.365 | Formula: C17H19N5O2
  • H donors: 2 H acceptors: 3 LogP: 2.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1nc(NCCc2ccc(cc2)OC)cc(n1)c1c[nH]nc1
  • InChi: 1S/C17H19N5O2/c1-23-14-5-3-12(4-6-14)7-8-18-16-9-15(13-10-19-20-11-13)21-17(22-16)24-2/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)(H,18,21,22)
  • InChiKey: NFKWKXJENHRVPZ-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 (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 ulcerans 2-oxoglutarate ferredoxin oxidoreductase subunit beta 0.0165 0.1174 0.1101
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0125 0.0125
Schistosoma mansoni hypothetical protein 0.0181 0.1318 0.1551
Mycobacterium tuberculosis Probable oxidoreductase 0.0124 0.0797 0.069
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0165 0.1174 1
Leishmania major trypanothione reductase 0.0049 0.0115 0.0206
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0111 0.0684 0.0576
Mycobacterium ulcerans hypothetical protein 0.0367 0.301 0.2952
Schistosoma mansoni hypothetical protein 0.0181 0.1318 0.1551
Trypanosoma cruzi cytochrome P450, putative 0.0045 0.0081 0.027
Schistosoma mansoni alpha-glucosidase 0.014 0.0947 0.1114
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.0115 0.0194
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.1137 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0124 0.0797 0.069
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.1137 1 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0367 0.301 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0111 0.0684 0.0576
Trypanosoma cruzi cytochrome P450, putative 0.0045 0.0081 0.027
Leishmania major cytochrome p450-like protein 0.0045 0.0081 0.0146
Plasmodium falciparum acyl-CoA synthetase 0.065 0.5582 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0367 0.301 1
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0367 0.301 0.5392
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0165 0.1174 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0111 0.0684 0.0576
Trypanosoma brucei trypanothione reductase 0.0049 0.0115 0.0383
Brugia malayi Thioredoxin reductase 0.0049 0.0115 0.0115
Brugia malayi Cytochrome P450 family protein 0.0045 0.0081 0.0081
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0165 0.1174 0.1071
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0165 0.1174 1
Onchocerca volvulus 0.0094 0.0528 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0045 0.0081 0.0137
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0124 0.0797 0.069
Loa Loa (eye worm) CYP4Cod1 0.0045 0.0081 0.0137
Echinococcus multilocularis geminin 0.0181 0.1318 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0165 0.1174 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH 0.0202 0.1507 0.0883
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0202 0.1507 0.1438
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.065 0.5582 0.5546
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0124 0.0797 0.0121
Toxoplasma gondii thioredoxin reductase 0.0049 0.0115 1
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.1137 1 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0163 0.1153 0.8751
Loa Loa (eye worm) hypothetical protein 0.005 0.0125 0.021
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0163 0.1153 0.1946
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0165 0.1174 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0367 0.301 1
Treponema pallidum pyruvate oxidoreductase 0.0165 0.1174 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0111 0.0684 0.0576
Mycobacterium ulcerans acetolactate synthase 0.065 0.5582 0.5546
Schistosoma mansoni acetolactate synthase 0.0971 0.8498 1
Loa Loa (eye worm) ILVBL protein 0.0688 0.5925 1
Mycobacterium ulcerans hypothetical protein 0.1137 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0165 0.1174 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.065 0.5582 0.5546
Schistosoma mansoni acetolactate synthase 0.0971 0.8498 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0163 0.1153 0.1153
Brugia malayi Cytochrome P450 family protein 0.0045 0.0081 0.0081
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.1153 0.8751
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0125 0.021
Plasmodium vivax acyl-CoA synthetase, putative 0.065 0.5582 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0045 0.0081 0.0137
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0115 0.0875
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.1153 0.8751
Loa Loa (eye worm) glutathione reductase 0.0049 0.0115 0.0194
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0111 0.0684 0.0576
Trypanosoma brucei cytochrome P450, putative 0.0045 0.0081 0.027
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.1137 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0115 0.0875
Mycobacterium tuberculosis Probable reductase 0.0111 0.0684 0.0576
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0652 0.5592 0.9437
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.1137 1 1
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0165 0.1174 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0103 0.0607 0.1025
Echinococcus granulosus geminin 0.0181 0.1318 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0165 0.1174 1
Brugia malayi Cytochrome P450 family protein 0.0103 0.0607 0.0607
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0486 0.4089 0.4021
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0125 0.0125
Brugia malayi glutathione reductase 0.0049 0.0115 0.0115
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.065 0.5582 1
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.0115 0.0383
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.1137 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0367 0.301 1
Schistosoma mansoni alpha-glucosidase 0.014 0.0947 0.1114

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.59 Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay ChEMBL. 21147533

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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