Detailed information for compound 1358013

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.442 | Formula: C24H21N3O3
  • H donors: 2 H acceptors: 3 LogP: 4.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1cnc(nc1c1ccc(cc1O)OCc1ccccc1)N
  • InChi: 1S/C24H21N3O3/c1-29-18-9-7-17(8-10-18)21-14-26-24(25)27-23(21)20-12-11-19(13-22(20)28)30-15-16-5-3-2-4-6-16/h2-14,28H,15H2,1H3,(H2,25,26,27)
  • InChiKey: KXDVDILONILZSP-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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau 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
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
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 japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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 neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus neuropeptide receptor A26 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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0082 0.0082
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0135 0.0135
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0121 0.0121
Onchocerca volvulus 0.0286 0.0772 1
Schistosoma mansoni hypothetical protein 0.0019 0.0019 0.0019
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2314 0.2314
Schistosoma mansoni fructose-16-bisphosphatase-related 0.3561 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0019 0.0019
Schistosoma mansoni hypothetical protein 0.0019 0.0019 0.0019
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0135 0.0135
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.0036 0.0067 0.0067
Brugia malayi PHD-finger family protein 0.0035 0.0065 0.0065
Loa Loa (eye worm) hypothetical protein 0.0019 0.0019 0.0019
Leishmania major 0.3561 1 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.0019 0.0019
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0086 0.0086
Echinococcus granulosus GPCR family 2 0.0019 0.0019 0.0019
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.3561 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.3561 1 1
Echinococcus multilocularis geminin 0.0205 0.0542 0.0542
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0772 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0019 0.0019
Plasmodium vivax SET domain protein, putative 0.0036 0.0067 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0372 0.0372
Trypanosoma brucei fructose-1,6-bisphosphatase 0.3561 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0067 0.0067
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0067 0.0067
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0019 0.0019
Echinococcus granulosus geminin 0.0205 0.0542 0.0542
Brugia malayi Pre-SET motif family protein 0.0251 0.0674 0.0674
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0104 0.0104
Schistosoma mansoni hypothetical protein 0.0019 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.006 0.0136 0.0136
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.3561 1 1
Brugia malayi Bromodomain containing protein 0.0035 0.0065 0.0065
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.2725 0.2725
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0121 0.0121
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.1539 0.1539
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0224 0.0224
Schistosoma mansoni hypothetical protein 0.0205 0.0542 0.0542
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0372 0.0372
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.1539 0.1539
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0086 0.0086
Brugia malayi F/Y-rich N-terminus family protein 0.0013 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.0035 0.0065 0.0065
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0086 0.0086
Echinococcus granulosus peregrin 0.0035 0.0065 0.0065
Toxoplasma gondii fructose-bisphospatase I 0.1324 0.3697 0.3656
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0121 0.0121
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0067 0.0067
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0067 0.0067
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0121 0.0121
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.1539 0.1539
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0019 0.0019
Brugia malayi jmjC domain containing protein 0.0115 0.0291 0.0291
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0135 0.0135
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0019 0.0019
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.1324 0.3697 0.3656
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0067 0.0067
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0067 0.0067
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0121 0.0121
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0086 0.0086
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0067 0.0067
Giardia lamblia PHD finger protein 15 0.0035 0.0065 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0135 0.0135
Brugia malayi Pre-SET motif family protein 0.0036 0.0067 0.0067
Echinococcus multilocularis peregrin 0.0035 0.0065 0.0065
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0291 0.0291
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0674 0.0674
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0065 0.0065
Onchocerca volvulus Alhambra homolog 0.0035 0.0065 0.084
Loa Loa (eye worm) hypothetical protein 0.0041 0.0082 0.0082
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.3561 1 1
Echinococcus granulosus neuropeptide s receptor 0.0558 0.1539 0.1539
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0065 0.0065
Plasmodium falciparum phd finger protein, putative 0.0035 0.0065 0.5
Toxoplasma gondii fructose-bisphospatase II 0.3561 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0019 0.0019
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0291 0.0291
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2314 0.2314
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0104 0.0104
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.017 0.017
Schistosoma mansoni hypothetical protein 0.0041 0.0082 0.0082
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0063 0.0063
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0013 0.0002 0.0002
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2314 0.2314
Schistosoma mansoni hypothetical protein 0.0205 0.0542 0.0542
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0086 0.0086
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0065 0.0065
Brugia malayi jmjC domain containing protein 0.0043 0.0086 0.0086
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0121 0.0121
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0019 0.0019
Onchocerca volvulus 0.0036 0.0067 0.0871
Loa Loa (eye worm) hypothetical protein 0.0035 0.0065 0.0065
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0121 0.0121
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0121 0.0121
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.3561 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0019 0.0019
Brugia malayi MH2 domain containing protein 0.0144 0.0372 0.0372
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0065 0.0065
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0067 0.0002

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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) = 11.2202 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 14.7157 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 17.7828 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) 18.3489 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) 18.3564 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) 18.526 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) 19.9526 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) 25.929 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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