Detailed information for compound 1451983

Basic information

Technical information
  • TDR Targets ID: 1451983
  • Name: N-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)-4-m ethyl-3-oxo-1H-pyrrolo[4,3-b]indol-2-yl]aceta mide
  • MW: 459.924 | Formula: C26H22ClN3O3
  • H donors: 1 H acceptors: 2 LogP: 4.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1N(CC(=O)Nc2cccc(c2)Cl)C(=O)c2c1c1ccccc1n2C
  • InChi: 1S/C26H22ClN3O3/c1-29-21-9-4-3-8-20(21)23-24(16-10-12-19(33-2)13-11-16)30(26(32)25(23)29)15-22(31)28-18-7-5-6-17(27)14-18/h3-14,24H,15H2,1-2H3,(H,28,31)
  • InChiKey: BXTQGJNKDQKKBF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-chlorophenyl)-2-[3-keto-1-(4-methoxyphenyl)-4-methyl-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
  • N-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[4,3-b]indol-2-yl]ethanamide
  • E865-0248
  • NCGC00125903-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0207 0.2403 0.2403
Trypanosoma cruzi PAB1-binding protein , putative 0.0075 0.0407 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.0254 0.0307
Brugia malayi Calcitonin receptor-like protein seb-1 0.0207 0.2403 0.2403
Echinococcus granulosus ornithine aminotransferase 0.0063 0.0225 0.0154
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1023 0.0844
Toxoplasma gondii LsmAD domain-containing protein 0.0075 0.0407 0.3854
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.0696 0.2612
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0207 0.2403 0.2252
Brugia malayi RNA binding protein 0.0062 0.0195 0.0195
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.0696 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0188 0.2112 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0254 0.006
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0063 0.0225 0.0041
Echinococcus multilocularis Aminotransferase class III 0.0063 0.0225 0.0154
Onchocerca volvulus 0.0706 1 0.5
Echinococcus granulosus Aminotransferase class III 0.0063 0.0225 0.0154
Brugia malayi hypothetical protein 0.0075 0.0407 0.0407
Plasmodium falciparum ataxin-2 like protein, putative 0.0075 0.0407 0.3854
Leishmania major hypothetical protein, conserved 0.0075 0.0407 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.0254 0.0307
Echinococcus multilocularis GPCR, family 2 0.0065 0.0254 0.0307
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.0696 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0188 0.2112 1
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0063 0.0225 0.0041
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.0696 1
Trypanosoma brucei PAB1-binding protein , putative 0.0075 0.0407 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0446 0.6051 1
Schistosoma mansoni hypothetical protein 0.0065 0.0254 0.0307
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.0696 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0188 0.2112 1
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.0201 0.0029
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0063 0.0225 0.0225
Trypanosoma cruzi PAB1-binding protein , putative 0.0075 0.0407 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.0696 0.0809
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0188 0.2112 1
Brugia malayi TAR-binding protein 0.0062 0.0195 0.0195
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1023 0.0844
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.0696 1
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0063 0.0225 0.0041
Brugia malayi latrophilin 2 splice variant baaae 0.0141 0.1409 0.1409
Brugia malayi Latrophilin receptor protein 2 0.0065 0.0254 0.0254
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0063 0.0225 0.0041
Loa Loa (eye worm) pax transcription factor protein 2 0.0706 1 1
Echinococcus granulosus GPCR family 2 0.0065 0.0254 0.0307
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.0696 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.0254 0.0254
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.0696 0.2612
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0063 0.0225 0.0041
Echinococcus multilocularis ornithine aminotransferase 0.0063 0.0225 0.0154
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.0254 0.0307
Brugia malayi MH2 domain containing protein 0.0116 0.1023 0.1023
Schistosoma mansoni hypothetical protein 0.0065 0.0254 0.0307
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0188 0.2112 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.0696 0.0846
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0188 0.2112 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0407 0.0215
Echinococcus multilocularis ornithine aminotransferase 0.0063 0.0225 0.0154
Mycobacterium ulcerans hypothetical protein 0.0446 0.6051 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.0254 0.0307
Mycobacterium tuberculosis Probable aminotransferase 0.0446 0.6051 1
Plasmodium vivax ataxin-2 like protein, putative 0.0075 0.0407 0.3854
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.0141 0.1409 0.1237
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0446 0.6051 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0188 0.2112 0.1954
Brugia malayi Probable ClpP-like protease 0.0094 0.0696 0.0696
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0063 0.0225 0.0041
Schistosoma mansoni hypothetical protein 0.0065 0.0254 0.0307
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.0696 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0075 0.0407 0.3854
Loa Loa (eye worm) hypothetical protein 0.0094 0.0696 0.0511
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.0696 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0446 0.6051 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.0696 0.0809
Schistosoma mansoni hypothetical protein 0.0065 0.0254 0.0307
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0188 0.2112 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0446 0.6051 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.0201 0.0029
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0063 0.0225 0.0154
Loa Loa (eye worm) hypothetical protein 0.0207 0.2403 0.2252
Schistosoma mansoni hypothetical protein 0.0141 0.1409 0.6332
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0188 0.2112 0.2112
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.0696 0.2612
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.0254 0.006
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0063 0.0225 0.0041

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) = 44.6684 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) 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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