Detailed information for compound 1387587

Basic information

Technical information
  • TDR Targets ID: 1387587
  • Name: [1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahy dropyrido[3,4-b]indol-2-yl]-imidazo[1,2-a]pyr idin-2-ylmethanone
  • MW: 440.469 | Formula: C26H21FN4O2
  • H donors: 1 H acceptors: 2 LogP: 5.01 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cn2c(n1)cccc2
  • InChi: 1S/C26H21FN4O2/c1-33-16-9-10-19(20(27)14-16)25-24-18(17-6-2-3-7-21(17)29-24)11-13-31(25)26(32)22-15-30-12-5-4-8-23(30)28-22/h2-10,12,14-15,25,29H,11,13H2,1H3
  • InChiKey: SFMPCCNUSQTTCS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [1-(2-fluoro-4-methoxy-phenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-imidazo[1,2-a]pyridin-2-yl-methanone
  • [1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-imidazo[1,2-a]pyridinyl)methanone
  • [1-(2-fluoro-4-methoxy-phenyl)-1,3,4,9-tetrahydro-$b-carbolin-2-yl]-imidazo[1,2-a]pyridin-2-yl-methanone
  • 1-(2-fluoro-4-methoxyphenyl)-2-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline
  • MLS000734827
  • SMR000317773

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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) cytochrome P450 family protein 0.0085 0.4378 0.4378
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0138 0.0138
Mycobacterium leprae Conserved hypothetical protein 0.0027 0.1019 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0047 0.0303
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1815 0.1815
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.1558 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0027 0.1019 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0047 0.0303
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0138 0.076
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0138 0.0138
Brugia malayi Cytochrome P450 family protein 0.0049 0.2264 0.2264
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0138 0.076
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0138 0.0886
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0027 0.1019 0.5
Onchocerca volvulus 0.0182 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.0012 0.0138 0.0138
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.2264 0.2264
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0138 0.076
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0138 0.0886
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0138 0.076
Schistosoma mansoni coup transcription factor 0.0012 0.0138 0.076
Loa Loa (eye worm) hypothetical protein 0.0012 0.0138 0.0138
Brugia malayi MH2 domain containing protein 0.0144 0.7781 0.7781
Brugia malayi nuclear receptor NHR-88 0.0012 0.0138 0.0138
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0027 0.1019 0.5
Brugia malayi nuclear hormone receptor 0.0012 0.0138 0.0138
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0138 0.0886
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0027 0.1019 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0138 0.0138
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0138 0.0886
Loa Loa (eye worm) hypothetical protein 0.0058 0.279 0.279
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0138 0.0138
Trypanosoma cruzi cytochrome P450, putative 0.0085 0.4378 1
Brugia malayi Cytochrome P450 family protein 0.0085 0.4378 0.4378
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0138 0.0138
Loa Loa (eye worm) cytochrome P450 0.0027 0.1019 0.1019
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0027 0.1019 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0138 0.0138
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0138 0.0886
Loa Loa (eye worm) cytochrome P450 family protein 0.0085 0.4378 0.4378
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0138 0.0886
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0027 0.1019 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0138 0.0138
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0027 0.1019 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0138 0.0138
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.7781 0.7781
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0138 0.0138
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.1558 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0138 0.0138
Echinococcus granulosus cytochrome P450 2K1 0.0027 0.1019 0.654
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0027 0.1019 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0138 0.0886
Schistosoma mansoni hypothetical protein 0.0019 0.0534 0.2944
Schistosoma mansoni hypothetical protein 0.0019 0.0534 0.2944
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0138 0.076
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0138 0.0138
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0138 0.0138
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0027 0.1019 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0534 0.343
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2918 0.2918
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0047 0.026
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0138 0.0886
Brugia malayi Cytochrome P450 family protein 0.0085 0.4378 0.4378
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0534 0.343
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2918 0.2918
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.1418 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0138 0.0138
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0534 0.0534
Brugia malayi ecdysteroid receptor 0.0012 0.0138 0.0138
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0534 0.0534
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0027 0.1019 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0138 0.076
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.006 0.2918 0.2918
Loa Loa (eye worm) hypothetical protein 0.0032 0.1277 0.1277
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0138 0.0886
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2918 0.2918
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0138 0.0138
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0138 0.076
Loa Loa (eye worm) hypothetical protein 0.0012 0.0138 0.0138
Brugia malayi cytochrome P450 0.0027 0.1019 0.1019
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0138 0.0886
Schistosoma mansoni voltage-gated potassium channel 0.004 0.1753 0.966
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0027 0.1019 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0138 0.0138
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.1558 0.1558
Echinococcus multilocularis GPCR, family 2 0.0019 0.0534 0.343
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0138 0.0138
Schistosoma mansoni voltage-gated potassium channel 0.004 0.1753 0.966
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0027 0.1019 0.5
Leishmania major cytochrome p450-like protein 0.0085 0.4378 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0138 0.0886
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0138 0.0886
Toxoplasma gondii cytochrome p450 superfamily protein 0.0027 0.1019 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0138 0.0138
Trypanosoma brucei cytochrome P450, putative 0.0085 0.4378 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0138 0.076
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0138 0.0138
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0027 0.1019 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0027 0.1019 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0138 0.0138
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0138 0.0138
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0138 0.0886
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0138 0.076
Schistosoma mansoni hypothetical protein 0.0027 0.1019 0.5614
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0138 0.0886
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0138 0.076
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0138 0.0138
Schistosoma mansoni hypothetical protein 0.0041 0.1815 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0027 0.1019 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0138 0.0886
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0027 0.1019 0.5
Mycobacterium leprae putative cytochrome p450 0.0027 0.1019 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0138 0.0138
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0138 0.0138
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0027 0.1019 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0138 0.0886
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0138 0.0138
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.1558 0.1558
Brugia malayi steroid hormone receptor 0.0012 0.0138 0.0138
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0138 0.076
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0534 0.343
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0138 0.0886
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0047 0.0047
Loa Loa (eye worm) CYP4Cod1 0.0085 0.4378 0.4378
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0138 0.0138
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0027 0.1019 0.5
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0047 0.0303
Loa Loa (eye worm) hypothetical protein 0.0012 0.0138 0.0138
Echinococcus multilocularis 0.0027 0.1019 0.654
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0534 0.0534
Schistosoma mansoni hypothetical protein 0.0019 0.0534 0.2944
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.1418 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1815 0.1815
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0138 0.076
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.7781 0.7781
Schistosoma mansoni hypothetical protein 0.0019 0.0534 0.2944
Loa Loa (eye worm) hypothetical protein 0.0019 0.0534 0.0534
Trypanosoma cruzi cytochrome P450, putative 0.0085 0.4378 1
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0047 0.026
Brugia malayi Cytochrome P450 family protein 0.0027 0.1019 0.1019
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0534 0.343
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0027 0.1019 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0138 0.0138
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0138 0.0886
Schistosoma mansoni cytochrome P450 0.0027 0.1019 0.5614
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0085 0.4378 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0047 0.0047
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0047 0.0303
Echinococcus granulosus GPCR family 2 0.0019 0.0534 0.343
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0027 0.1019 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 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) 13.1154 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) 14.7157 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 inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 23.9341 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) 50.1187 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) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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