Detailed information for compound 1421491

Basic information

Technical information
  • TDR Targets ID: 1421491
  • Name: N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2 -[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c ]chromen-9-yl)oxy]acetamide
  • MW: 443.494 | Formula: C26H25N3O4
  • H donors: 1 H acceptors: 3 LogP: 4.61 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(nn1c1ccc(cc1)C)C)COc1cc(C)cc2c1c1CCCc1c(=O)o2
  • InChi: 1S/C26H25N3O4/c1-15-7-9-18(10-8-15)29-23(13-17(3)28-29)27-24(30)14-32-21-11-16(2)12-22-25(21)19-5-4-6-20(19)26(31)33-22/h7-13H,4-6,14H2,1-3H3,(H,27,30)
  • InChiKey: UZSRYNVWOXCPDV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[5-methyl-2-(4-methylphenyl)-3-pyrazolyl]-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetamide
  • 2-[(4-keto-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
  • N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]ethanamide
  • MLS000558572
  • SMR000149088
  • STOCK4S-17365
  • ZINC02367749
  • 2-(7-Methyl-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-9-yloxy)-N-(5-methyl-2-p-tolyl-2H-pyrazol-3- yl)-acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens myeloid cell leukemia 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
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
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
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.011 0.0952 0.0952
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.034 0.1309
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0211 0.2002 0.7709
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0067 0.05 0.0889
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0211 0.2002 0.7709
Schistosoma mansoni hypothetical protein 0.0191 0.1789 0.6887
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.0521 0.2007
Echinococcus multilocularis tar DNA binding protein 0.0268 0.2597 0.2597
Schistosoma mansoni rac gtpase activating protein 0.008 0.0635 0.2445
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0067 0.05 0.1924
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0 0.5
Brugia malayi TAR-binding protein 0.0268 0.2597 1
Brugia malayi hypothetical protein 0.0105 0.0896 0.345
Schistosoma mansoni hypothetical protein 0.0067 0.05 0.1924
Schistosoma mansoni hypothetical protein 0.01 0.0845 0.3255
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0067 0.05 0.05
Schistosoma mansoni tar DNA-binding protein 0.0268 0.2597 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.2002 0.7709
Echinococcus granulosus geminin 0.0191 0.1789 0.3184
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.5619 0.5619
Echinococcus multilocularis geminin 0.0191 0.1789 0.1789
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.01 0.0845 0.3255
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0067 0.05 0.05
Loa Loa (eye worm) apoptosis regulator protein 0.01 0.0845 0.3255
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.0896 0.345
Brugia malayi RNA binding protein 0.0268 0.2597 1
Schistosoma mansoni hypothetical protein 0.01 0.0845 0.3255
Schistosoma mansoni tar DNA-binding protein 0.0268 0.2597 1
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.01 0.0845 0.0845
Schistosoma mansoni hypothetical protein 0.0067 0.05 0.1924
Entamoeba histolytica hypothetical protein 0.011 0.0952 0.5
Schistosoma mansoni tar DNA-binding protein 0.0268 0.2597 1
Entamoeba histolytica hypothetical protein 0.011 0.0952 0.5
Entamoeba histolytica hypothetical protein 0.011 0.0952 0.5
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.01 0.0845 0.3255
Echinococcus multilocularis GPCR, family 2 0.0067 0.05 0.05
Schistosoma mansoni hypothetical protein 0.0191 0.1789 0.6887
Echinococcus multilocularis Rac GTPase activating protein 1 0.008 0.0635 0.0635
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.034 0.1309
Loa Loa (eye worm) hypothetical protein 0.0105 0.0896 0.345
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.034 0.0605
Loa Loa (eye worm) hypothetical protein 0.0067 0.05 0.1924
Echinococcus granulosus tar DNA binding protein 0.0268 0.2597 0.4623
Brugia malayi RhoGAP domain containing protein 0.008 0.0635 0.2445
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.5619 0.5619
Echinococcus granulosus Rac GTPase activating protein 1 0.008 0.0635 0.113
Echinococcus granulosus GPCR family 2 0.0067 0.05 0.0889
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.034 0.034
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.034 0.1309
Schistosoma mansoni hypothetical protein 0.0067 0.05 0.1924
Loa Loa (eye worm) RNA binding protein 0.0268 0.2597 1
Schistosoma mansoni apoptosis regulator bax 0.01 0.0845 0.3255
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.034 0.1309
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.01 0.0845 0.1505
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.01 0.0845 0.0845
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.01 0.0845 0.1505
Loa Loa (eye worm) TAR-binding protein 0.0268 0.2597 1
Brugia malayi hypothetical protein 0.011 0.0952 0.3666
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.5619 1
Schistosoma mansoni hypothetical protein 0.0067 0.05 0.1924
Schistosoma mansoni hypothetical protein 0.0144 0.1307 0.5031
Entamoeba histolytica hypothetical protein 0.011 0.0952 0.5
Schistosoma mansoni tar DNA-binding protein 0.0268 0.2597 1
Schistosoma mansoni eyes absent homolog 0.0105 0.0896 0.345
Giardia lamblia Rho GAP, putative 0.0069 0.0521 0.5
Schistosoma mansoni tar DNA-binding protein 0.0268 0.2597 1
Echinococcus granulosus neuropeptide s receptor 0.0558 0.5619 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0067 0.05 0.0889
Loa Loa (eye worm) hypothetical protein 0.0144 0.1307 0.5031
Schistosoma mansoni hypothetical protein 0.01 0.0845 0.3255
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.011 0.0952 0.1695
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0268 0.2597 1
Brugia malayi latrophilin 2 splice variant baaae 0.0144 0.1307 0.5031
Loa Loa (eye worm) hypothetical protein 0.01 0.0845 0.3255
Brugia malayi RhoGAP domain containing protein 0.0069 0.0521 0.2007
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.034 0.034
Loa Loa (eye worm) latrophilin receptor protein 2 0.0067 0.05 0.1924
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0067 0.05 0.1924
Schistosoma mansoni transcription factor LCR-F1 0.011 0.0952 0.3666
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.034 0.1309
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0268 0.2597 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0 0.5
Schistosoma mansoni hypothetical protein 0.011 0.0952 0.3666
Loa Loa (eye worm) hypothetical protein 0.008 0.0635 0.2445
Brugia malayi Calcitonin receptor-like protein seb-1 0.0211 0.2002 0.7709
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.034 0.0605

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) < 0.4 um PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)] ChEMBL. No reference
Potency (functional) 9.285 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) 9.285 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 29.0929 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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates 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: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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