Detailed information for compound 1874525

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.395 | Formula: C18H23N3O
  • H donors: 1 H acceptors: 2 LogP: 4.17 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c(c1/C=N/C1CCCCCC1)O)c1ccccc1
  • InChi: 1S/C18H23N3O/c1-14-17(13-19-15-9-5-2-3-6-10-15)18(22)21(20-14)16-11-7-4-8-12-16/h4,7-8,11-13,15,22H,2-3,5-6,9-10H2,1H3/b19-13+
  • InChiKey: MPKRTGIXFFFIAV-CPNJWEJPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0023 0.0195 0.0246
Schistosoma mansoni tar DNA-binding protein 0.0042 0.1228 0.1193
Loa Loa (eye worm) serotonin transporter b 0.0133 0.6137 0.9638
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0079 0.3235 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0733 0.1097
Echinococcus granulosus serotonin transporter 0.0133 0.6137 0.6137
Schistosoma mansoni hypothetical protein 0.0082 0.3412 0.3386
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0023 0.0195 0.0156
Loa Loa (eye worm) hypothetical protein 0.0023 0.0195 0.0246
Echinococcus granulosus lamin 0.0033 0.0733 0.0733
Brugia malayi Pre-SET motif family protein 0.0137 0.6366 1
Leishmania major trypanothione reductase 0.0031 0.0658 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0137 0.6366 1
Brugia malayi RNA recognition motif domain containing protein 0.0042 0.1228 0.1879
Brugia malayi Latrophilin receptor protein 2 0.0038 0.1031 0.1568
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0023 0.0195 0.2514
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.1031 0.1568
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0023 0.0195 0.0246
Schistosoma mansoni sodium/chloride dependent transporter 0.0023 0.0195 0.0156
Onchocerca volvulus 0.0156 0.7387 1
Brugia malayi Thioredoxin reductase 0.0031 0.0658 0.0978
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0023 0.0195 0.0156
Echinococcus multilocularis musashi 0.0033 0.0733 0.0697
Onchocerca volvulus 0.0033 0.0733 0.0945
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.5464 0.8574
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0023 0.0195 0.0156
Toxoplasma gondii thioredoxin reductase 0.0031 0.0658 1
Schistosoma mansoni lamin 0.0033 0.0733 0.0697
Schistosoma mansoni sodium-dependent amino acid transporter 0.0023 0.0195 0.0156
Schistosoma mansoni tar DNA-binding protein 0.0042 0.1228 0.1193
Loa Loa (eye worm) glutathione reductase 0.0031 0.0658 0.0978
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.5464 0.8574
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0023 0.0195 0.0195
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0023 0.0195 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0031 0.0658 0.0658
Trypanosoma cruzi trypanothione reductase, putative 0.0031 0.0658 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.1031 0.1031
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0733 0.1097
Onchocerca volvulus 0.0023 0.0195 0.0212
Echinococcus granulosus histone lysine methyltransferase setb 0.002 0.0039 0.0039
Echinococcus multilocularis sodium and chloride dependent glycine 0.0023 0.0195 0.0156
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0023 0.0195 0.0195
Echinococcus multilocularis serotonin transporter 0.0133 0.6137 0.6122
Schistosoma mansoni hypothetical protein 0.0038 0.1031 0.0996
Plasmodium falciparum glutathione reductase 0.0031 0.0658 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0133 0.6137 0.9638
Echinococcus granulosus intermediate filament protein 0.0033 0.0733 0.0733
Toxoplasma gondii hypothetical protein 0.0023 0.0195 0.2514
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0079 0.3235 1
Onchocerca volvulus 0.0133 0.6137 0.8299
Echinococcus multilocularis thioredoxin glutathione reductase 0.0031 0.0658 0.0621
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0023 0.0195 0.0156
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0023 0.0195 0.0156
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0023 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.012 0.5464 0.8574
Loa Loa (eye worm) hypothetical protein 0.0133 0.6137 0.9638
Loa Loa (eye worm) RNA binding protein 0.0042 0.1228 0.1879
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0023 0.0195 0.0246
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0023 0.0195 0.0246
Echinococcus multilocularis sodium and chloride dependent glycine 0.0023 0.0195 0.0156
Brugia malayi intermediate filament protein 0.0033 0.0733 0.1097
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0071 0.2808 0.8342
Toxoplasma gondii hypothetical protein 0.0023 0.0195 0.2514
Loa Loa (eye worm) norepinephrine transporter 0.0133 0.6137 0.9638
Mycobacterium tuberculosis Probable reductase 0.0071 0.2808 0.8342
Plasmodium vivax amine transporter, putative 0.0023 0.0195 0.2514
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0023 0.0195 0.0246
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.5464 0.8574
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0042 0.1228 0.1879
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0071 0.2808 0.8342
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.3412 0.5331
Loa Loa (eye worm) thioredoxin reductase 0.0031 0.0658 0.0978
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0023 0.0195 0.0156
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0023 0.0195 0.0156
Loa Loa (eye worm) hypothetical protein 0.0038 0.1031 0.1568
Plasmodium vivax glutathione reductase, putative 0.0031 0.0658 1
Schistosoma mansoni hypothetical protein 0.0038 0.1031 0.0996
Schistosoma mansoni tar DNA-binding protein 0.0042 0.1228 0.1193
Onchocerca volvulus 0.0023 0.0195 0.0212
Loa Loa (eye worm) solute carrier family 6 member 4 0.0133 0.6137 0.9638
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0023 0.0195 0.2514
Loa Loa (eye worm) hypothetical protein 0.0133 0.6137 0.9638
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0023 0.0195 0.0195
Treponema pallidum sodium- and chloride- dependent transporter 0.0133 0.6137 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0023 0.0195 0.0246
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0023 0.0195 0.0156
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0023 0.0195 0.2514
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.1031 0.1568
Brugia malayi hypothetical protein 0.0023 0.0195 0.0246
Schistosoma mansoni sodium/chloride dependent transporter 0.0133 0.6137 0.6122
Onchocerca volvulus 0.0023 0.0195 0.0212
Schistosoma mansoni lamin 0.0033 0.0733 0.0697
Echinococcus multilocularis lamin dm0 0.0033 0.0733 0.0697
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.1031 0.0996
Echinococcus granulosus sodium and chloride dependent glycine 0.0023 0.0195 0.0195
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0023 0.0195 0.0246
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0079 0.3235 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0023 0.0195 0.0195
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0023 0.0195 0.0156
Echinococcus multilocularis GPCR, family 2 0.0038 0.1031 0.0996
Echinococcus multilocularis geminin 0.0205 1 1
Echinococcus multilocularis lamin 0.0033 0.0733 0.0697
Onchocerca volvulus 0.0033 0.0733 0.0945
Echinococcus granulosus tar DNA binding protein 0.0042 0.1228 0.1228
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0023 0.0195 0.0156
Schistosoma mansoni hypothetical protein 0.0038 0.1031 0.0996
Schistosoma mansoni tar DNA-binding protein 0.0042 0.1228 0.1193
Echinococcus multilocularis tar DNA binding protein 0.0042 0.1228 0.1193
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0023 0.0195 0.0156
Schistosoma mansoni sodium/chloride dependent transporter 0.0023 0.0195 0.0156
Brugia malayi RNA binding protein 0.0042 0.1228 0.1879
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0195 0.0246
Schistosoma mansoni hypothetical protein 0.0038 0.1031 0.0996
Loa Loa (eye worm) hypothetical protein 0.0023 0.0195 0.0246
Plasmodium vivax hypothetical protein, conserved 0.0023 0.0195 0.2514
Loa Loa (eye worm) hypothetical protein 0.0023 0.0195 0.0246
Plasmodium falciparum thioredoxin reductase 0.0031 0.0658 1
Brugia malayi glutathione reductase 0.0031 0.0658 0.0978
Loa Loa (eye worm) hypothetical protein 0.0032 0.0701 0.1047
Mycobacterium tuberculosis Probable oxidoreductase 0.0079 0.3235 1
Echinococcus granulosus GPCR family 2 0.0038 0.1031 0.1031
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0071 0.2808 0.8342
Trypanosoma brucei trypanothione reductase 0.0031 0.0658 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0133 0.6137 0.6122
Schistosoma mansoni intermediate filament proteins 0.0033 0.0733 0.0697
Loa Loa (eye worm) TAR-binding protein 0.0042 0.1228 0.1879
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.1031 0.1031
Loa Loa (eye worm) hypothetical protein 0.0023 0.0195 0.0246
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0733 0.1097
Plasmodium vivax thioredoxin reductase, putative 0.0031 0.0658 1
Echinococcus granulosus lamin dm0 0.0033 0.0733 0.0733
Loa Loa (eye worm) hypothetical protein 0.0023 0.0195 0.0246
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0733 0.1097
Loa Loa (eye worm) hypothetical protein 0.0082 0.3412 0.5331
Brugia malayi TAR-binding protein 0.0042 0.1228 0.1879
Mycobacterium tuberculosis Probable dehydrogenase 0.0071 0.2808 0.8342
Trichomonas vaginalis set domain proteins, putative 0.0156 0.7387 0.5
Loa Loa (eye worm) hypothetical protein 0.0133 0.6137 0.9638
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0071 0.2808 0.8342
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.1031 0.0996
Schistosoma mansoni tar DNA-binding protein 0.0042 0.1228 0.1193

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0041 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 0.0501 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6626 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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