Detailed information for compound 1571181

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 624.794 | Formula: C32H44N6O5S
  • H donors: 0 H acceptors: 5 LogP: 3.37 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CC1C(=O)N(CCS(=O)(=O)N1Cc1ccc(cc1)c1cccc(c1)N(C)C)Cc1nnn(c1)CCC1OCCCO1)C
  • InChi: 1S/C32H44N6O5S/c1-24(2)19-30-32(39)36(22-28-23-37(34-33-28)14-13-31-42-16-6-17-43-31)15-18-44(40,41)38(30)21-25-9-11-26(12-10-25)27-7-5-8-29(20-27)35(3)4/h5,7-12,20,23-24,30-31H,6,13-19,21-22H2,1-4H3
  • InChiKey: JNUWVHLFVKGYHH-UHFFFAOYSA-N  

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 ubiquitin specific peptidase 1 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0023 0.0026 0.0279
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0023 0.0026 0.0279
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.0214 0.3089
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0052 0.0178
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0296 0.4321
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.021 0.0334
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0026 0.0143
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0026 0.004
Loa Loa (eye worm) hypothetical protein 0.0123 0.0677 1
Brugia malayi nuclear receptor NHR-88 0.0023 0.0026 0.0143
Loa Loa (eye worm) hypothetical protein 0.011 0.0591 0.8727
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0023 0.0026 0.0143
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0052 0.18
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0023 0.0026 0.0143
Schistosoma mansoni steroid hormone receptor ad4bp 0.0023 0.0026 0.0038
Schistosoma mansoni rab6-interacting 0.0023 0.0022 0.0023
Loa Loa (eye worm) hypothetical protein 0.0023 0.0026 0.0279
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0214 0.0788
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.0214 1
Schistosoma mansoni cellular tumor antigen P53 0.0057 0.0244 0.0909
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.0214 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0214 0.0444
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0214 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0026 0.0143
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0023 0.0026 0.0038
Onchocerca volvulus Bile acid receptor homolog 0.0023 0.0026 0.0057
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0023 0.0026 0.0038
Giardia lamblia Fructose-bisphosphate aldolase 0.0329 0.2018 1
Brugia malayi hypothetical protein 0.0023 0.0022 0.0087
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0023 0.0026 0.0016
Echinococcus multilocularis geminin 0.0194 0.1141 0.1936
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0296 0.1117
Echinococcus multilocularis thyroid hormone receptor alpha 0.0023 0.0026 0.0016
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0161 0.0922 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.0214 1
Schistosoma mansoni fatty-acid amide hydrolase 0.011 0.0591 0.2293
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0912 0.5822 1
Schistosoma mansoni hypothetical protein 0.0023 0.0022 0.0023
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0214 0.0444
Brugia malayi ecdysteroid receptor 0.0023 0.0026 0.0143
Echinococcus granulosus geminin 0.0194 0.1141 0.4719
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0023 0.0026 0.004
Echinococcus granulosus tar DNA binding protein 0.0065 0.0296 0.1175
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0214 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0161 0.0922 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0296 0.1117
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.0214 1
Schistosoma mansoni coup transcription factor 0.0023 0.0026 0.0038
Schistosoma mansoni hypothetical protein 0.0194 0.1141 0.4484
Onchocerca volvulus Huntingtin homolog 0.0123 0.0677 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2018 0.4497
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0023 0.0026 0.0038
Onchocerca volvulus 0.0023 0.0026 0.0057
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0023 0.0026 0.0016
Brugia malayi TAR-binding protein 0.0065 0.0296 0.4242
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.021 0.0774
Schistosoma mansoni hypothetical protein 0.0194 0.1141 0.4484
Loa Loa (eye worm) hypothetical protein 0.0027 0.0052 0.0669
Schistosoma mansoni thyroid hormone receptor 0.0023 0.0026 0.0038
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0023 0.0026 0.0279
Brugia malayi Nuclear hormone receptor-like 1 0.0023 0.0026 0.0143
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0026 0.0143
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0026 0.004
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0026 0.0038
Loa Loa (eye worm) hypothetical protein 0.0023 0.0026 0.0279
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0023 0.0026 0.0143
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.0052 0.0178
Schistosoma mansoni lipoxygenase 0.0135 0.0756 0.295
Loa Loa (eye worm) hypothetical protein 0.0023 0.0026 0.0279
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0023 0.0026 0.0038
Schistosoma mansoni polycystin 1-related 0.0023 0.0022 0.0023
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0296 0.1117
Schistosoma mansoni RAR-like nuclear receptor 0.0023 0.0026 0.0038
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2018 0.4497
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0052 0.0489
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2018 0.4497
Echinococcus multilocularis FTZ F1 alpha 0.0023 0.0026 0.0016
Loa Loa (eye worm) hypothetical protein 0.0023 0.0026 0.0279
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0026 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0026 0.0143
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0016 0.0101
Echinococcus granulosus Polycystic kidney disease protein 0.0023 0.0022 0.0024
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0214 0.0444
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0007 0.0078
Echinococcus multilocularis tumor protein p63 0.0387 0.2399 0.4104
Trichomonas vaginalis conserved hypothetical protein 0.0704 0.4468 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2018 0.4497
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0296 0.1117
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0161 0.0922 1
Brugia malayi amidase 0.011 0.0591 0.8709
Onchocerca volvulus 0.0027 0.0052 0.0456
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0406 0.2524 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.021 0.3035
Brugia malayi hypothetical protein 0.0123 0.0677 1
Echinococcus granulosus FTZ F1 alpha 0.0023 0.0026 0.004
Schistosoma mansoni loxhd1 0.0023 0.0022 0.0023
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.0214 0.0987
Brugia malayi MAP kinase sur-1 0.0052 0.0214 0.2992
Mycobacterium ulcerans hypothetical protein 0.0027 0.0052 0.0489
Brugia malayi Steroid receptor seven-up type 2 0.0023 0.0026 0.0143
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.021 0.0814
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0296 0.1117
Echinococcus multilocularis fatty acid amide hydrolase 1 0.011 0.0591 0.099
Echinococcus granulosus tumor protein p63 0.0387 0.2399 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0244 0.3542
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0023 0.0026 0.0016
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0023 0.0026 0.004
Loa Loa (eye worm) steroid hormone receptor 0.0023 0.0026 0.0279
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0016 0.0101
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.0214 0.034
Plasmodium vivax multidomain scavenger receptor, putative 0.0023 0.0022 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0016 0.0138
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0023 0.0026 0.0279
Brugia malayi Doublecortin family protein 0.0023 0.0022 0.0087
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0052 0.0564
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0214 0.0444
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0052 0.0489
Treponema pallidum fructose-bisphosphate aldolase 0.0329 0.2018 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0052 0.0489
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0023 0.0026 0.0279
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.021 0.0814
Echinococcus granulosus lipoxygenase domain containing protein 0.0023 0.0022 0.0024
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0052 0.0178
Brugia malayi hypothetical protein 0.0023 0.0022 0.0087
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0135 0.0756 0.1274
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2018 0.4497
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0052 0.0489
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0016 0.0138
Onchocerca volvulus Huntingtin homolog 0.0123 0.0677 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0023 0.0026 0.0143
Schistosoma mansoni lipoxygenase 0.0094 0.0491 0.1892
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0052 0.0489
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0023 0.0026 0.004
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0023 0.0026 0.004
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0329 0.2018 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0026 0.0279
Loa Loa (eye worm) doublecortin family protein 0.0023 0.0022 0.0223
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.021 0.0334
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0023 0.0026 0.0143
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0023 0.0026 0.0038
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.0214 0.0829
Brugia malayi photoreceptor-specific nuclear receptor 0.0023 0.0026 0.0143
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0135 0.0756 0.3104
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0296 0.4321
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.021 0.2937
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0026 0.0016
Echinococcus multilocularis fatty acid amide hydrolase 1 0.011 0.0591 0.099
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0052 0.0539
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0023 0.0026 0.0279
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0023 0.0026 0.0143
Echinococcus granulosus ecdysone induced protein 78C 0.0023 0.0026 0.004
Loa Loa (eye worm) hypothetical protein 0.0023 0.0022 0.0223
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0052 0.0539
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0026 0.0143
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0329 0.2018 1
Schistosoma mansoni rab6-interacting 0.0023 0.0022 0.0023
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0023 0.0026 0.0143
Brugia malayi nuclear hormone receptor 0.0023 0.0026 0.0143
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0026 0.0143
Loa Loa (eye worm) hypothetical protein 0.0027 0.0052 0.0669
Schistosoma mansoni thyroid hormone receptor 0.0023 0.0026 0.0038
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.021 0.0774
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0052 0.18
Echinococcus multilocularis lipoxygenase domain containing protein 0.0023 0.0022 0.001
Echinococcus granulosus fatty acid amide hydrolase 1 0.011 0.0591 0.2413
Loa Loa (eye worm) hypothetical protein 0.0023 0.0022 0.0223
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.0214 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0016 0.0178
Brugia malayi RNA binding protein 0.0065 0.0296 0.4242
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0023 0.0026 0.0279
Loa Loa (eye worm) RNA binding protein 0.0065 0.0296 0.4321
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.0214 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0052 0.0564
Onchocerca volvulus Protein ultraspiracle homolog 0.0023 0.0026 0.0057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.021 0.0774
Echinococcus multilocularis lipoxygenase domain containing protein 0.0023 0.0022 0.001
Echinococcus granulosus fatty acid amide hydrolase 1 0.011 0.0591 0.2413
Echinococcus multilocularis Polycystic kidney disease protein 0.0023 0.0022 0.001
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0296 0.4242
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0023 0.0026 0.0038
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2018 0.4497
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0052 0.0489
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0052 0.0489
Loa Loa (eye worm) hypothetical protein 0.0023 0.0026 0.0279
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2018 0.4497
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0023 0.0026 0.004
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0016 0.0178
Loa Loa (eye worm) hypothetical protein 0.0123 0.0677 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0052 0.18
Loa Loa (eye worm) hypothetical protein 0.0023 0.0026 0.0279
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2018 0.4497
Echinococcus multilocularis RUN 0.0023 0.0022 0.001
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0023 0.0026 0.0016
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0296 0.0482
Trypanosoma brucei protein kinase, putative 0.0052 0.0214 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0023 0.0022 0.0024
Echinococcus multilocularis ecdysone induced protein 78C 0.0023 0.0026 0.0016
Onchocerca volvulus 0.0057 0.0244 0.3395
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0023 0.0026 0.0279
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0052 0.0539
Plasmodium falciparum LCCL domain-containing protein 0.0023 0.0022 1
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.0214 0.0829
Brugia malayi steroid hormone receptor 0.0023 0.0026 0.0143
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0023 0.0026 0.0057
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.0214 0.034
Schistosoma mansoni amidase 0.011 0.0591 0.2293
Echinococcus granulosus RUN 0.0023 0.0022 0.0024
Schistosoma mansoni retinoic acid receptor RXR 0.0023 0.0026 0.0038
Loa Loa (eye worm) hypothetical protein 0.0027 0.0052 0.0669

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2818 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 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) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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