Detailed information for compound 1181007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.651 | Formula: C29H39N5O4
  • H donors: 1 H acceptors: 4 LogP: 2.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@@H](C)[C@@H](OCc2n(CCCC1=O)nnc2)CN(Cc1ccc(cc1)Oc1ccccc1)C)C
  • InChi: 1S/C29H39N5O4/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-25(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23-,28+/m1/s1
  • InChiKey: CUSMSBFNEHNGNQ-MRJKTFCFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 granulosus Transcription factor JmjC domain containing protein 0.0094 0.1412 0.1412
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1392 0.2493
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0156 0.0179
Loa Loa (eye worm) glutaminase 0.0311 0.5585 0.642
Schistosoma mansoni kinase 0.0047 0.0513 0.0513
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0161 0.0161
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.1392 0.1601
Loa Loa (eye worm) glutaminase 2 0.0311 0.5585 0.642
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0372 0.0372
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0156 0.0156
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0272 0.0272
Schistosoma mansoni hypothetical protein 0.015 0.2481 0.2481
Treponema pallidum phosphoglycerate kinase 0.0165 0.278 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0156 0.0181
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0272 0.0272
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1392 0.2493
Brugia malayi Phosphoglycerate kinase 0.0165 0.278 0.3196
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0165 0.2776 0.4402
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0473 0.8698 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0349 0.6307 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0293 0.5232 0.5232
Trypanosoma brucei phosphoglycerate kinase 0.0165 0.278 0.4407
Brugia malayi latrophilin 2 splice variant baaae 0.0324 0.5821 0.6692
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.015 0.2481 0.2481
Echinococcus multilocularis peregrin 0.0029 0.0156 0.0156
Echinococcus multilocularis GPCR, family 2 0.015 0.2481 0.2481
Leishmania major phosphoglycerate kinase B, cytosolic 0.0165 0.278 0.4407
Schistosoma mansoni phosphoglycerate kinase 0.0165 0.278 0.278
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0189 0.0304
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0546 0.0866
Mycobacterium ulcerans glutaminase 0.0311 0.5585 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.1066 0.3587
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.1392 0.1392
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.077 0.122
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0293 0.5232 0.5232
Chlamydia trachomatis phosphoglycerate kinase 0.0165 0.278 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0061 0.077 0.122
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0165 0.278 0.4407
Brugia malayi hypothetical protein 0.003 0.0189 0.0217
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0293 0.5232 0.5232
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0293 0.5232 0.6015
Brugia malayi Bromodomain containing protein 0.0029 0.0156 0.0179
Echinococcus granulosus jumonji domain containing protein 0.004 0.0372 0.0372
Loa Loa (eye worm) hypothetical protein 0.0029 0.0161 0.0185
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0165 0.278 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.3487 0.4009
Leishmania major hypothetical protein, conserved 0.003 0.0189 0.0299
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0189 0.0304
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.006 0.0752 0.1193
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0349 0.6307 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1392 0.2493
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.1392 0.1601
Echinococcus granulosus phosphoglycerate kinase 1 0.0165 0.278 0.278
Loa Loa (eye worm) hypothetical protein 0.0473 0.8698 1
Loa Loa (eye worm) hypothetical protein 0.0324 0.5821 0.6692
Schistosoma mansoni hypothetical protein 0.015 0.2481 0.2481
Giardia lamblia Phosphoglycerate kinase 0.0165 0.278 1
Trypanosoma brucei polo-like protein kinase 0.0093 0.1392 0.2207
Schistosoma mansoni hypothetical protein 0.015 0.2481 0.2481
Entamoeba histolytica phosphoglycerate kinase, putative 0.0165 0.278 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.2056 0.2363
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.1392 0.3197
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.1392 0.1392
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0156 0.0156
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0165 0.2776 0.4402
Trypanosoma brucei phosphoglycerate kinase 0.0165 0.278 0.4407
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1066 0.3587
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.1392 0.5008
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0189 0.0299
Plasmodium vivax phosphoglycerate kinase, putative 0.0165 0.278 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.1392 0.1392
Brugia malayi MH2 domain containing protein 0.0128 0.2056 0.2363
Toxoplasma gondii hypothetical protein 0.0056 0.0685 0.2161
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0165 0.278 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0044 0.0448 0.0515
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0156 0.0156
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.1392 0.2207
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.015 0.2481 0.2481
Echinococcus granulosus peregrin 0.0029 0.0156 0.0156
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.1066 0.1066
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1066 0.3587
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.2056 0.2363
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0489 0.0876
Brugia malayi jmjC domain containing protein 0.0035 0.0272 0.0312
Brugia malayi Probable ClpP-like protease 0.0076 0.1066 0.1225
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.077 0.122
Brugia malayi PHD-finger family protein 0.0029 0.0156 0.0179
Mycobacterium tuberculosis Conserved hypothetical protein 0.0184 0.3135 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0272 0.0312
Loa Loa (eye worm) hypothetical protein 0.0029 0.0156 0.0179
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0156 0.0181
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.1066 0.3587
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1392 0.2493
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1392 0.2493
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0165 0.2776 0.4402
Leishmania major phosphoglycerate kinase C, glycosomal 0.0165 0.278 0.4407
Brugia malayi Cytochrome P450 family protein 0.0044 0.0448 0.0515
Leishmania major mitochondrial DNA polymerase beta 0.0349 0.6307 1
Giardia lamblia Kinase, PLK 0.0093 0.1392 0.5008
Loa Loa (eye worm) hypothetical protein 0.015 0.2481 0.2853
Trichomonas vaginalis glutaminase, putative 0.0311 0.5585 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0189 0.0299
Schistosoma mansoni hypothetical protein 0.0324 0.5821 0.5821
Onchocerca volvulus 0.023 0.4023 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.015 0.2481 0.2481
Schistosoma mansoni hypothetical protein 0.0029 0.0156 0.0156
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1066 0.1909
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0293 0.5232 0.5232
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0189 0.0304
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0293 0.5232 0.5232
Plasmodium falciparum phd finger protein, putative 0.0029 0.0156 0.0181
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0562 0.1701
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0473 0.8698 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.015 0.2481 0.2853
Onchocerca volvulus 0.0029 0.0161 0.0013
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0161 0.0161
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0189 0.0304
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.015 0.2481 0.2481
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0165 0.278 0.8868
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1392 0.2493
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1066 0.1909
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0161 0.0161
Plasmodium vivax SET domain protein, putative 0.0029 0.0161 0.0199
Brugia malayi glutaminase DH11.1 0.0311 0.5585 0.642
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0161 0.0161
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0161 0.0161
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0165 0.278 0.4977
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.014 0.014
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0061 0.077 0.122
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0562 0.1793
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0272 0.0272
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0562 0.0562
Brugia malayi Pre-SET motif family protein 0.0202 0.3487 0.4009
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.1392 0.2207
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.1412 0.1412
Schistosoma mansoni hypothetical protein 0.015 0.2481 0.2481
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0562 0.1793
Plasmodium falciparum phosphoglycerate kinase 0.0165 0.278 1
Brugia malayi jmjC domain containing protein 0.0094 0.1412 0.1623
Loa Loa (eye worm) hypothetical protein 0.0076 0.1066 0.1225
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0743 0.0855
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0189 0.0299
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0165 0.278 1
Schistosoma mansoni glutaminase 0.0311 0.5585 0.5585
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0165 0.278 0.4977
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0293 0.5232 0.5232
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0349 0.6307 1
Mycobacterium ulcerans phosphoglycerate kinase 0.0165 0.278 0.4977
Brugia malayi Latrophilin receptor protein 2 0.015 0.2481 0.2853
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0165 0.278 0.4407
Echinococcus granulosus GPCR family 2 0.015 0.2481 0.2481
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0546 0.0866
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0049 0.0546 0.0866
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0049 0.0546 0.0866
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0272 0.0272
Trypanosoma brucei phosphoglycerate kinase, putative 0.0061 0.077 0.122
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0161 0.0161
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1066 0.3587
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0161 0.0199
Schistosoma mansoni phosphoglycerate kinase 0.0165 0.278 0.278
Schistosoma mansoni jumonji domain containing protein 0.0075 0.104 0.104
Brugia malayi Pre-SET motif family protein 0.0029 0.0161 0.0185
Trichomonas vaginalis set domain proteins, putative 0.023 0.4023 0.7204
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0156 0.0181
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.1392 0.2207
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1392 0.2493
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.015 0.2481 0.2853
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0165 0.278 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0293 0.5232 0.6015
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.077 0.122
Brugia malayi Phosphoglycerate kinase 0.0061 0.077 0.0885
Brugia malayi Calcitonin receptor-like protein seb-1 0.0473 0.8698 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.1066 0.1066
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0489 0.0876
Trypanosoma brucei phosphoglycerate kinase 0.0061 0.077 0.122
Loa Loa (eye worm) hypothetical protein 0.0049 0.055 0.0632
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0161 0.0161
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1066 0.3587
Echinococcus multilocularis phosphoglycerate kinase 1 0.0165 0.278 0.278
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0293 0.5232 0.5232
Giardia lamblia PHD finger protein 15 0.0029 0.0156 0.056
Loa Loa (eye worm) hypothetical protein 0.0165 0.278 0.3196
Loa Loa (eye worm) hypothetical protein 0.003 0.0189 0.0217
Mycobacterium ulcerans hypothetical protein 0.0184 0.3135 0.5613
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0562 0.0562
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.1066 0.1066
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0061 0.077 0.122

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 22.09 uM PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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