Detailed information for compound 1494045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.391 | Formula: C18H20N6O
  • H donors: 1 H acceptors: 3 LogP: 1.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N1CCc2c(CC1)nc1n(c2N2CC(C2)Oc2cccnc2)ncc1
  • InChi: 1S/C18H20N6O/c1-2-13(10-20-6-1)25-14-11-23(12-14)18-15-3-7-19-8-4-16(15)22-17-5-9-21-24(17)18/h1-2,5-6,9-10,14,19H,3-4,7-8,11-12H2
  • InChiKey: GAFJBHLQANNUBA-UHFFFAOYSA-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 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2B, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430

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 acyl-CoA synthetase, putative 0.0325 0.3495 1
Schistosoma mansoni acetolactate synthase 0.0486 0.5517 1
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0569 0.6559 1
Echinococcus multilocularis geminin 0.0177 0.1631 0.1649
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0101 0.0669 0.0378
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0569 0.6559 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0083 0.0438 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.0927 0.1414
Schistosoma mansoni hypothetical protein 0.0177 0.1631 0.0738
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0083 0.0438 0.5
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0569 0.6559 1
Mycobacterium ulcerans hypothetical protein 0.0184 0.1711 0.208
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0569 0.6559 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.0927 0.1414
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0083 0.0438 0.0668
Mycobacterium tuberculosis Probable reductase 0.0109 0.0774 0.1179
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.9892 1
Schistosoma mansoni acetolactate synthase 0.0486 0.5517 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.0927 0.1414
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0326 0.3502 0.938
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.0774 0.1179
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0083 0.0438 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.0774 0.1179
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0569 0.6559 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0184 0.1711 1
Schistosoma mansoni hypothetical protein 0.0177 0.1631 0.0738
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0109 0.0774 0.0177
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.0927 0.0438
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0083 0.0438 0.5
Echinococcus granulosus geminin 0.0177 0.1631 0.1631
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0083 0.0438 0.5
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0184 0.1711 0.4896
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0325 0.3495 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0325 0.3495 0.4994
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0184 0.1711 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0325 0.3495 0.4994
Toxoplasma gondii thioredoxin reductase 0.0048 0 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.0774 0.1179
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0184 0.1711 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0083 0.0438 0.5
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0184 0.1711 1
Mycobacterium ulcerans hypothetical protein 0.0569 0.6559 1
Mycobacterium ulcerans acetolactate synthase 0.0325 0.3495 0.4994
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0083 0.0438 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.0774 0.1179
Loa Loa (eye worm) ILVBL protein 0.0344 0.3733 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0243 0.246 0.3751
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0569 0.6559 1
Treponema pallidum pyruvate oxidoreductase 0.0083 0.0438 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0325 0.3495 1
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0083 0.0438 0.5
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0569 0.6559 1
Brugia malayi Serotonin receptor 0.0564 0.6502 0.9913
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.0774 0.1179

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 63 nM Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay ChEMBL. 21146986
EC50 (functional) = 211 nM Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay ChEMBL. 21146986
EC50 (functional) = 1478 nM Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay ChEMBL. 21146986
Emax (functional) = 73 % Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay relative to 5-HT ChEMBL. 21146986
Emax (functional) = 94 % Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay relative to 5-HT ChEMBL. 21146986
Emax (functional) = 99 % Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay relative to 5-HT ChEMBL. 21146986
Inhibition (binding) Inhibition of human ERG expressed in CHO cells at 10 uM by whole cell patch-clamp technique ChEMBL. 21146986

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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