Detailed information for compound 110071

Basic information

Technical information
  • TDR Targets ID: 110071
  • Name: 4-[(4-acetamido-1-methylpyrrole-2-carbonyl)am ino]-1-(3-methylbutyl)-N-[1-methyl-5-(3-morph olin-4-ylpropylcarbamoyl)pyrrol-3-yl]pyrrole- 2-carboxamide
  • MW: 608.732 | Formula: C31H44N8O5
  • H donors: 4 H acceptors: 4 LogP: 0.91 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CCn1cc(cc1C(=O)Nc1cn(c(c1)C(=O)NCCCN1CCOCC1)C)NC(=O)c1cc(cn1C)NC(=O)C)C
  • InChi: 1S/C31H44N8O5/c1-21(2)7-10-39-20-25(35-30(42)27-15-23(18-37(27)5)33-22(3)40)17-28(39)31(43)34-24-16-26(36(4)19-24)29(41)32-8-6-9-38-11-13-44-14-12-38/h15-21H,6-14H2,1-5H3,(H,32,41)(H,33,40)(H,34,43)(H,35,42)
  • InChiKey: PYAKMOUFGHVZRK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(4-acetamido-1-methyl-pyrrole-2-carbonyl)amino]-1-isopentyl-N-[1-methyl-5-(3-morpholinopropylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
  • 4-[[(4-acetamido-1-methyl-2-pyrrolyl)-oxomethyl]amino]-1-isopentyl-N-[1-methyl-5-[(3-morpholinopropylamino)-oxomethyl]-3-pyrrolyl]-2-pyrrolecarboxamide
  • 4-[(4-acetamido-1-methyl-pyrrol-2-yl)carbonylamino]-1-(3-methylbutyl)-N-[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
  • 4-[(4-acetamido-1-methyl-pyrrole-2-carbonyl)amino]-1-isoamyl-N-[1-methyl-5-(3-morpholinopropylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
  • AIDS-211383
  • AIDS211383
  • 1H-Pyrrole-2-carboxamide, 4-(acetylamino)-1-methyl-N-[1-(3-methylbutyl)-5-[[[1-methyl-5-[[[3-(4-morpholinyl)propyl]amino]carbonyl]-1H-pyrrol-3-yl]amino]carbonyl]-1H-pyrrol-3-yl]-

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 potassium voltage gated channel subfamily H 0.0145 0.0298 0.0425
Brugia malayi Sodium:neurotransmitter symporter family protein 0.03 0.094 0.1339
Trypanosoma brucei SAM domain (Sterile alpha motif), putative 0.0073 0 0.5
Plasmodium falciparum amino acid transporter, putative 0.03 0.094 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0331 0.1068 0.1522
Echinococcus granulosus histone acetyltransferase MYST2 0.0278 0.0848 0.1209
Schistosoma mansoni sex comb on midleg homolog 0.0772 0.2889 0.2889
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0145 0.0298 0.0425
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.1513 0.5959 0.8492
Loa Loa (eye worm) hypothetical protein 0.0126 0.0219 0.0312
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.03 0.094 0.1339
Brugia malayi hypothetical protein 0.03 0.094 0.1339
Loa Loa (eye worm) hypothetical protein 0.03 0.094 0.1339
Echinococcus multilocularis sodium and chloride dependent glycine 0.03 0.094 0.1339
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.03 0.094 0.094
Loa Loa (eye worm) hypothetical protein 0.03 0.094 0.1339
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0145 0.0298 0.0425
Plasmodium falciparum transporter, putative 0.03 0.094 1
Echinococcus granulosus chromobox protein 2 0.0572 0.2065 0.2942
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.03 0.094 0.1339
Loa Loa (eye worm) solute carrier family 6 member 4 0.1769 0.7017 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0225 0.0628 0.0896
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.065 0.5
Loa Loa (eye worm) hypothetical protein 0.1327 0.5189 0.7394
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0278 0.0848 0.1209
Schistosoma mansoni sodium/chloride dependent transporter 0.03 0.094 0.094
Schistosoma mansoni voltage-gated potassium channel 0.0159 0.0354 0.0354
Echinococcus granulosus sodium and chloride dependent glycine 0.03 0.094 0.1339
Plasmodium vivax amine transporter, putative 0.03 0.094 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.03 0.094 1
Brugia malayi mbt repeat family protein 0.0803 0.3019 0.4302
Loa Loa (eye worm) hypothetical protein 0.03 0.094 0.1339
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.03 0.094 0.094
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0145 0.0298 0.0425
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0331 0.1068 0.1522
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0074 0.0002 0.0004
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0078 0.0022 0.0031
Schistosoma mansoni voltage-gated potassium channel 0.0159 0.0354 0.0354
Trypanosoma cruzi Kinesin-13 5, putative 0.0073 0 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1769 0.7017 0.7017
Echinococcus granulosus histone acetyltransferase myst3 0.0118 0.0186 0.0266
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.03 0.094 0.1339
Schistosoma mansoni myelin transcription factor 1 myt1 0.0278 0.0848 0.0848
Loa Loa (eye worm) hypothetical protein 0.1769 0.7017 1
Trypanosoma brucei Present in the outer mitochondrial membrane proteome 24 0.0073 0 0.5
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.03 0.094 0.1339
Toxoplasma gondii PLU-1 family protein 0.0128 0.0225 0.2357
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.03 0.094 0.5
Loa Loa (eye worm) hypothetical protein 0.0278 0.0848 0.1209
Onchocerca volvulus 0.1769 0.7017 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0278 0.0848 0.1209
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.03 0.094 1
Brugia malayi jmjC domain containing protein 0.0074 0.0002 0.0004
Echinococcus granulosus lysine specific demethylase 5A 0.027 0.0815 0.1161
Loa Loa (eye worm) mbt repeat family protein 0.0803 0.3019 0.4302
Schistosoma mansoni jumonji/arid domain-containing protein 0.027 0.0815 0.0815
Echinococcus granulosus endonuclease exonuclease phosphatase 0.1513 0.5959 0.8492
Echinococcus multilocularis chromobox protein 2 0.0572 0.2065 0.2942
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0136 0.0259 1
Loa Loa (eye worm) hypothetical protein 0.03 0.094 0.1339
Brugia malayi Sodium:neurotransmitter symporter family protein 0.03 0.094 0.1339
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0136 0.0259 1
Echinococcus granulosus sodium and chloride dependent glycine 0.03 0.094 0.1339
Loa Loa (eye worm) MBCTL1 0.0278 0.0848 0.1209
Loa Loa (eye worm) jmjC domain-containing protein 0.0398 0.1343 0.1913
Schistosoma mansoni hypothetical protein 0.095 0.3628 0.3628
Echinococcus granulosus serotonin transporter 0.1769 0.7017 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.03 0.094 0.094
Echinococcus multilocularis polycomb protein SCMH1 0.0772 0.2889 0.4117
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.03 0.094 0.094
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.03 0.094 0.094
Onchocerca volvulus Bile acid receptor homolog 0.0173 0.0411 0.0586
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.03 0.094 0.1339
Onchocerca volvulus 0.03 0.094 0.1339
Echinococcus multilocularis serotonin transporter 0.1769 0.7017 1
Brugia malayi jmjC domain containing protein 0.0398 0.1343 0.1913
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.1327 0.5189 0.7394
Brugia malayi ecdysteroid receptor 0.0173 0.0411 0.0586
Loa Loa (eye worm) hypothetical protein 0.1769 0.7017 1
Loa Loa (eye worm) CHromoDomain protein family member 0.0078 0.0022 0.0031
Giardia lamblia Giardia trophozoite antigen GTA-1 0.0073 0 0.5
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0094 0.0086 0.0871
Toxoplasma gondii hypothetical protein 0.03 0.094 1
Loa Loa (eye worm) norepinephrine transporter 0.1769 0.7017 1
Schistosoma mansoni sodium/chloride dependent transporter 0.1769 0.7017 0.7017
Loa Loa (eye worm) serotonin transporter b 0.1769 0.7017 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0074 0.0002 0.0004
Plasmodium vivax JmjC domain containing protein 0.0084 0.0046 0.0494
Echinococcus multilocularis histone acetyltransferase MYST2 0.0278 0.0848 0.1209
Onchocerca volvulus 0.0876 0.3322 0.4734
Loa Loa (eye worm) hypothetical protein 0.03 0.094 0.1339
Brugia malayi mbt repeat family protein 0.1327 0.5189 0.7394
Treponema pallidum sodium- and chloride- dependent transporter 0.1769 0.7017 0.5
Echinococcus granulosus polycomb protein SCMH1 0.0772 0.2889 0.4117
Giardia lamblia Kinesin-13 0.0073 0 0.5
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.03 0.094 0.1339
Brugia malayi Sodium:neurotransmitter symporter family protein 0.03 0.094 0.1339
Echinococcus granulosus SAM and MBT domain containing protein 0.1117 0.432 0.6156
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0278 0.0848 0.1209
Echinococcus multilocularis SAM and MBT domain containing protein 0.1117 0.432 0.6156
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.095 0.3628 0.5171
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.03 0.094 0.1339
Plasmodium vivax hypothetical protein, conserved 0.03 0.094 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.03 0.094 0.1339
Loa Loa (eye worm) hypothetical protein 0.1769 0.7017 1
Loa Loa (eye worm) hypothetical protein 0.03 0.094 0.1339
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.1117 0.432 0.432
Onchocerca volvulus 0.03 0.094 0.1339
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.095 0.3628 0.5171
Echinococcus multilocularis sodium and chloride dependent glycine 0.03 0.094 0.1339
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.03 0.094 0.094
Schistosoma mansoni sodium/chloride dependent transporter 0.03 0.094 0.094
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.03 0.094 0.1339
Loa Loa (eye worm) hypothetical protein 0.03 0.094 0.1339
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.03 0.094 0.094
Schistosoma mansoni sodium-dependent amino acid transporter 0.03 0.094 0.094
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0078 0.0022 0.0031
Brugia malayi Sodium:neurotransmitter symporter family protein 0.1769 0.7017 1
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0002 0.0002
Trypanosoma cruzi Kinesin-13 5, putative 0.0073 0 0.5
Schistosoma mansoni chromobox protein 0.0572 0.2065 0.2065
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0078 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0173 0.0411 0.0586
Trypanosoma cruzi hypothetical protein 0.0073 0 0.5
Brugia malayi CHD4 protein 0.0078 0.0022 0.0031
Toxoplasma gondii hypothetical protein 0.03 0.094 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.03 0.094 0.094
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.03 0.094 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.027 0.0815 0.0815
Onchocerca volvulus 0.03 0.094 0.1339
Echinococcus granulosus uncharacterized sodium dependent transporter 0.03 0.094 0.1339
Schistosoma mansoni sex comb on midleg homolog 0.0772 0.2889 0.2889
Schistosoma mansoni phd finger protein 0.0118 0.0186 0.0186
Echinococcus multilocularis histone acetyltransferase myst3 0.0118 0.0186 0.0266

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) 0 M Antibacterial activity against Staphylococcus aureus NCTC 6571 strain; na = not active ChEMBL. 15056010
MIC (functional) 0 M Antibacterial activity against Streptococcus faecalis NCTC 775 strain; na = not active ChEMBL. 15056010
MIC (functional) 0 M Antibacterial activity against MRSA PHLS M1 strain; na = not active ChEMBL. 15056010
MIC (functional) NA 0 M Antibacterial activity against Enterobacter cloacae NCTC 10005 strain. ChEMBL. 15056010
MIC (functional) 0 M Antibacterial activity against Klebsiella aerognenes WRL CN 345 strain; na = not active ChEMBL. 15056010
MIC (functional) 0 M Antibacterial activity against Proteus vulgaris NCTC 4175 strain; na = not active ChEMBL. 15056010
MIC (functional) NA 0 M Antibacterial activity against Escherichia coli NCTC 9001 strain. ChEMBL. 15056010
MIC (functional) 0 M Antifungal activity against Aspergillus niger IMI17454 strain; na = not active ChEMBL. 15056010
MIC (functional) 0 M Antifungal activity against Aspergillus nidulans CABI 0160037 strain; na = not active ChEMBL. 15056010
MIC (functional) 0 M Antifungal activity against Candida albicans NCPF 3179 strain; na = not active ChEMBL. 15056010
MIC (functional) = 140000000 M Antibacterial activity against Mycobacterium fortuitum NCTC 10394 strain. ChEMBL. 15056010
MIC (functional) uM Antibacterial activity against Escherichia coli NCTC 9001 strain. ChEMBL. 15056010

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

1 literature reference was collected for this gene.

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