Detailed information for compound 1494049

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.433 | Formula: C19H24N6O2
  • H donors: 3 H acceptors: 5 LogP: 3.67 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCNc1nc(NCc2ccccc2)c2c(n1)n(cn2)CC(=O)O
  • InChi: 1S/C19H24N6O2/c1-2-3-7-10-20-19-23-17(21-11-14-8-5-4-6-9-14)16-18(24-19)25(13-22-16)12-15(26)27/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,26,27)(H2,20,21,23,24)
  • InChiKey: HKKLAYUXWSNEDC-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
Mus musculus signal transducer and activator of transcription 3 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
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0112 0.0903 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0112 0.0903 0.5
Mycobacterium ulcerans acetolactate synthase 0.044 0.5446 0.4994
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0769 1 1
Loa Loa (eye worm) STAT protein 0.0191 0.1994 0.3438
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.0827 0.0827
Brugia malayi STAT protein, DNA binding domain containing protein 0.0191 0.1994 0.1994
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0112 0.0903 0.5
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0112 0.0903 0.0903
Loa Loa (eye worm) ILVBL protein 0.0465 0.58 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0112 0.0903 0.5
Schistosoma mansoni acetolactate synthase 0.0657 0.8451 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0329 0.3908 0.3908
Mycobacterium tuberculosis Probable reductase 0.0106 0.0827 0.0827
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0769 1 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0248 0.2795 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.044 0.5446 0.4994
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.0827 0.0827
Schistosoma mansoni hypothetical protein 0.0172 0.1739 0.0463
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.0827 0.0827
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.0992 0.0992
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0112 0.0903 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH 0.0137 0.1247 0.0457
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0248 0.2795 1
Echinococcus multilocularis geminin 0.0172 0.1739 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.044 0.5446 0.4994
Plasmodium falciparum acyl-CoA synthetase 0.044 0.5446 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0248 0.2795 1
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0112 0.0903 0.5
Treponema pallidum pyruvate oxidoreductase 0.0112 0.0903 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.0827 0.0827
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.0992 0.0179
Plasmodium vivax acyl-CoA synthetase, putative 0.044 0.5446 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.044 0.5446 1
Schistosoma mansoni acetolactate synthase 0.0657 0.8451 1
Mycobacterium ulcerans hypothetical protein 0.0248 0.2795 0.208
Echinococcus granulosus geminin 0.0172 0.1739 1
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0137 0.1247 0.0378
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0769 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.0827 0.0827
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0112 0.0903 0.5
Mycobacterium ulcerans hypothetical protein 0.0769 1 1
Schistosoma mansoni hypothetical protein 0.0172 0.1739 0.0463
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0441 0.5457 0.9407
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0248 0.2795 0.5132
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.0992 0.0992
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0769 1 1
Toxoplasma gondii thioredoxin reductase 0.0047 0 0.5
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0769 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.0992 0.0992
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0248 0.2795 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0769 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0112 0.0903 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of mouse Stat3 DNA binding activity by EMSA ChEMBL. 21243039
Kd (binding) = 2.2 uM Binding affinity to mouse Stat3 by surface plasmon resonance assay ChEMBL. 21243039

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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