Detailed information for compound 1418815

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 302.799 | Formula: C17H19ClN2O
  • H donors: 1 H acceptors: 2 LogP: 4.49 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCC(CC1)NC(=O)c1cc(Cl)nc2c1cccc2
  • InChi: 1S/C17H19ClN2O/c1-11-6-8-12(9-7-11)19-17(21)14-10-16(18)20-15-5-3-2-4-13(14)15/h2-5,10-12H,6-9H2,1H3,(H,19,21)
  • InChiKey: BARIOSPDNQTJMQ-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 apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No 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
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RNA binding protein 0.0193 0.4864 0.4659
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0111 0.2198 0.4519
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0111 0.2198 0.4519
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0384 0.06
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi isocitrate dehydrogenase 0.0063 0.0648 0.0648
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0063 0.0648 0.5
Schistosoma mansoni tar DNA-binding protein 0.0193 0.4864 0.7613
Brugia malayi RNA binding protein 0.0193 0.4864 0.4864
Toxoplasma gondii isocitrate dehydrogenase 0.0063 0.0648 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0193 0.4864 0.4864
Loa Loa (eye worm) hypothetical protein 0.024 0.6389 0.6245
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0384 0.0789
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0193 0.4864 0.4659
Loa Loa (eye worm) isocitrate dehydrogenase 0.0063 0.0648 0.0275
Echinococcus multilocularis GPCR, family 2 0.0111 0.2198 0.4519
Loa Loa (eye worm) hypothetical protein 0.0111 0.2198 0.1887
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0063 0.0648 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0384 0.0789
Brugia malayi Latrophilin receptor protein 2 0.0111 0.2198 0.2198
Echinococcus granulosus tar DNA binding protein 0.0193 0.4864 1
Schistosoma mansoni hypothetical protein 0.0111 0.2198 0.344
Brugia malayi latrophilin 2 splice variant baaae 0.024 0.6389 0.6389
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0063 0.0648 0.1332
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0063 0.0648 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0111 0.2198 0.1887
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0063 0.0648 0.5
Schistosoma mansoni hypothetical protein 0.0111 0.2198 0.344
Loa Loa (eye worm) TAR-binding protein 0.0193 0.4864 0.4659
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0384 0.0384
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0063 0.0648 0.5
Brugia malayi Isocitrate dehydrogenase 0.0063 0.0648 0.0648
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0063 0.0648 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0063 0.0648 0.1332
Schistosoma mansoni tar DNA-binding protein 0.0193 0.4864 0.7613
Schistosoma mansoni tar DNA-binding protein 0.0193 0.4864 0.7613
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0384 0.0789
Toxoplasma gondii isocitrate dehydrogenase 0.0063 0.0648 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0063 0.0648 0.1332
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0384 0.0789
Loa Loa (eye worm) hypothetical protein 0.0182 0.4523 0.4305
Schistosoma mansoni hypothetical protein 0.024 0.6389 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0351 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0063 0.0648 0.1332
Loa Loa (eye worm) hypothetical protein 0.0351 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0111 0.2198 0.4519
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0384 0.06
Brugia malayi Calcitonin receptor-like protein seb-1 0.0351 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0111 0.2198 0.2198
Echinococcus multilocularis isocitrate dehydrogenase 0.0063 0.0648 0.1332
Schistosoma mansoni tar DNA-binding protein 0.0193 0.4864 0.7613
Onchocerca volvulus 0.0182 0.4523 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0063 0.0648 0.5
Brugia malayi hypothetical protein 0.0182 0.4523 0.4523
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0111 0.2198 0.4519
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0384 0.06
Echinococcus multilocularis tar DNA binding protein 0.0193 0.4864 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0063 0.0648 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0063 0.0648 0.1014
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0063 0.0648 0.1332
Schistosoma mansoni tar DNA-binding protein 0.0193 0.4864 0.7613
Schistosoma mansoni hypothetical protein 0.0111 0.2198 0.344
Echinococcus granulosus GPCR family 2 0.0111 0.2198 0.4519
Schistosoma mansoni hypothetical protein 0.0111 0.2198 0.344
Brugia malayi TAR-binding protein 0.0193 0.4864 0.4864

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1458 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 0.5012 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8584 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) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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