Detailed information for compound 1423002

Basic information

Technical information
  • TDR Targets ID: 1423002
  • Name: N-(4-fluorophenyl)-2-[1-(4-methoxyphenyl)-4-m ethyl-3-oxo-1H-pyrrolo[4,3-b]indol-2-yl]aceta mide
  • MW: 443.47 | Formula: C26H22FN3O3
  • H donors: 1 H acceptors: 2 LogP: 4.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1N(CC(=O)Nc2ccc(cc2)F)C(=O)c2c1c1ccccc1n2C
  • InChi: 1S/C26H22FN3O3/c1-29-21-6-4-3-5-20(21)23-24(16-7-13-19(33-2)14-8-16)30(26(32)25(23)29)15-22(31)28-18-11-9-17(27)10-12-18/h3-14,24H,15H2,1-2H3,(H,28,31)
  • InChiKey: AEVKUMMLBNIIMV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-fluorophenyl)-2-[3-keto-1-(4-methoxyphenyl)-4-methyl-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
  • N-(4-fluorophenyl)-2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[4,3-b]indol-2-yl]ethanamide
  • E865-0269
  • NCGC00125913-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor 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
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0046 0.132 0.2592
Brugia malayi Smad1 0.0017 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0147 0.5674 0.5674
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5091 1
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0046 0.132 0.2592
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0033 0.0065
Echinococcus granulosus Smad4 0.0017 0.0033 0.0065
Echinococcus granulosus tar DNA binding protein 0.0133 0.5091 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0147 0.5674 0.5674
Loa Loa (eye worm) MH2 domain-containing protein 0.0247 1 1
Brugia malayi hypothetical protein 0.0154 0.597 0.597
Schistosoma mansoni smad1 5 8 and 0.0017 0.0033 0.0065
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0 0.5
Schistosoma mansoni smad 0.0017 0.0033 0.0065
Loa Loa (eye worm) transcription factor SMAD2 0.0247 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0046 0.132 0.2592
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0046 0.132 0.2592
Brugia malayi MH2 domain containing protein 0.0017 0.0033 0.0033
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5091 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0147 0.5674 0.5674
Echinococcus multilocularis Smad4 0.0017 0.0033 0.0065
Brugia malayi RNA binding protein 0.0133 0.5091 0.5091
Echinococcus granulosus GPCR family 2 0.0046 0.132 0.2592
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0 0.5
Schistosoma mansoni smad1 5 8 and 0.0017 0.0033 0.0065
Loa Loa (eye worm) RNA binding protein 0.0133 0.5091 0.5091
Schistosoma mansoni smad1 5 8 and 0.0017 0.0033 0.0065
Echinococcus multilocularis smad 0.0017 0.0033 0.0065
Echinococcus multilocularis tar DNA binding protein 0.0133 0.5091 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.132 0.132
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0046 0.132 0.2592
Brugia malayi latrophilin 2 splice variant baaae 0.01 0.3659 0.3659
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5091 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0046 0.132 0.132
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0 0.5
Brugia malayi TAR-binding protein 0.0133 0.5091 0.5091
Schistosoma mansoni hypothetical protein 0.0046 0.132 0.2592
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0033 0.0065
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0033 0.0065
Brugia malayi MH1 domain containing protein 0.0017 0.0033 0.0033
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.5091 0.5091
Loa Loa (eye worm) Smad1 0.0017 0.0033 0.0033
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5091 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0033 0.0065
Loa Loa (eye worm) hypothetical protein 0.0154 0.597 0.597
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.5091 0.5091
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0147 0.5674 0.5674
Schistosoma mansoni hypothetical protein 0.0046 0.132 0.2592
Schistosoma mansoni hypothetical protein 0.01 0.3659 0.7186
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0046 0.132 0.132
Brugia malayi MH2 domain containing protein 0.0017 0.0033 0.0033
Schistosoma mansoni hypothetical protein 0.0046 0.132 0.2592
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0033 0.0065
Brugia malayi Latrophilin receptor protein 2 0.0046 0.132 0.132
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5091 1
Onchocerca volvulus 0.0154 0.597 0.5
Echinococcus granulosus smad 0.0017 0.0033 0.0065
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0033 0.0033
Echinococcus multilocularis GPCR, family 2 0.0046 0.132 0.2592
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.3659 0.3659
Loa Loa (eye worm) TAR-binding protein 0.0133 0.5091 0.5091
Brugia malayi MH1 domain containing protein 0.0017 0.0033 0.0033
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0033 0.0033
Schistosoma mansoni Smad4 0.0017 0.0033 0.0065

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 1.7783 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) 22.3872 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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
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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