Detailed information for compound 1374667

Basic information

Technical information
  • TDR Targets ID: 1374667
  • Name: 2-cyclohexyl-N-(4-furan-2-ylbutan-2-yl)-3-oxo -1H-isoindole-4-carboxamide
  • MW: 380.48 | Formula: C23H28N2O3
  • H donors: 1 H acceptors: 2 LogP: 3.89 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)c1cccc2c1C(=O)N(C2)C1CCCCC1)CCc1ccco1
  • InChi: 1S/C23H28N2O3/c1-16(12-13-19-10-6-14-28-19)24-22(26)20-11-5-7-17-15-25(23(27)21(17)20)18-8-3-2-4-9-18/h5-7,10-11,14,16,18H,2-4,8-9,12-13,15H2,1H3,(H,24,26)
  • InChiKey: LQANTUFIIQGLOX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-cyclohexyl-N-[3-(2-furyl)-1-methyl-propyl]-3-oxo-isoindoline-4-carboxamide
  • 2-cyclohexyl-N-[3-(2-furyl)-1-methylpropyl]-3-oxo-4-isoindolinecarboxamide
  • 2-cyclohexyl-N-[3-(2-furyl)-1-methyl-propyl]-3-keto-isoindoline-4-carboxamide
  • 2-cyclohexyl-N-[3-(2-furyl)-1-methylpropyl]-3-oxoisoindoline-4-carboxamide
  • MLS000730906
  • SMR000309281
  • ChemDiv3_009239
  • IDI1_027149

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens corticotropin releasing hormone binding protein No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens corticotropin releasing hormone receptor 2 No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 2 438 aa 383 aa 26.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum esterase, putative 0.0361 0.6211 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0329 0.1029
Loa Loa (eye worm) hypothetical protein 0.0148 0.2111 0.4107
Plasmodium falciparum lysophospholipase, putative 0.0361 0.6211 0.5
Leishmania major monoglyceride lipase, putative 0.0361 0.6211 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0329 0.1029
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.085 0.1653
Trichomonas vaginalis conserved hypothetical protein 0.0361 0.6211 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0329 0.0329
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0361 0.6211 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.2111 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0103 0.1239 0.1239
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0329 0.0641
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0361 0.6211 0.5
Echinococcus multilocularis geminin 0.0205 0.3201 0.3201
Trypanosoma brucei monoglyceride lipase, putative 0.0361 0.6211 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0361 0.6211 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Plasmodium falciparum lysophospholipase, putative 0.0361 0.6211 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0329 0.0641
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0329 0.0329
Echinococcus granulosus fatty acid amide hydrolase 1 0.0103 0.1239 0.1239
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0306 0.5141 1
Trichomonas vaginalis conserved hypothetical protein 0.0361 0.6211 0.5
Mycobacterium ulcerans hypothetical protein 0.0361 0.6211 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.085 0.1653
Schistosoma mansoni fatty-acid amide hydrolase 0.0103 0.1239 0.3872
Echinococcus granulosus fatty acid amide hydrolase 1 0.0103 0.1239 0.1239
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0361 0.6211 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0103 0.1239 0.1239
Plasmodium vivax PST-A protein 0.0361 0.6211 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.2111 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.3201 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.2111 0.4107
Schistosoma mansoni hypothetical protein 0.0082 0.085 0.2655
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.1582 0.3077
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0361 0.6211 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0361 0.6211 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.1582 0.3077
Brugia malayi hypothetical protein 0.0148 0.2111 0.4107
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0329 0.0329
Brugia malayi amidase 0.0103 0.1239 0.2411
Schistosoma mansoni amidase 0.0103 0.1239 0.3872
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0361 0.6211 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0223 0.3559 0.3559
Loa Loa (eye worm) hypothetical protein 0.0306 0.5141 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0361 0.6211 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.3201 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0361 0.6211 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0329 0.1029
Plasmodium falciparum lysophospholipase, putative 0.0361 0.6211 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0361 0.6211 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.1239 0.2411
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0223 0.3559 0.3559
Mycobacterium ulcerans lysophospholipase 0.0361 0.6211 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0361 0.6211 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0329 0.0329
Echinococcus granulosus geminin 0.0205 0.3201 0.3201
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0361 0.6211 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) < 0.368 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 10.4179 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 Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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