Detailed information for compound 1030054

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 624.188 | Formula: C30H42ClN3O7S
  • H donors: 5 H acceptors: 6 LogP: 3.44 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCOC(=O)c1ccc(c(c1)CN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)Cc1ccccc1)C(C)C)O.Cl
  • InChi: 1S/C30H41N3O7S.ClH/c1-5-14-40-30(39)21-11-12-25(34)22(17-21)18-31-26(19(2)3)28(36)33-24(16-20-9-7-6-8-10-20)27(35)32-23(29(37)38)13-15-41-4;/h6-12,17,19,23-24,26,31,34H,5,13-16,18H2,1-4H3,(H,32,35)(H,33,36)(H,37,38);1H/t23-,24-,26-;/m0./s1
  • InChiKey: KHQGOXLKXHTPLG-PEOCGFDUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0081 0.0425 0.0425
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0065 0.031 0.031
Loa Loa (eye worm) hypothetical protein 0.0035 0.0101 0.0115
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0139 0.0842 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.0035 0.0101 0.0115
Loa Loa (eye worm) hypothetical protein 0.0206 0.1315 0.163
Loa Loa (eye worm) hypothetical protein 0.0026 0.0034 0.0032
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0023 0.0023
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.1148 0.8028 0.8028
Brugia malayi latrophilin 2 splice variant baaae 0.0141 0.0851 0.1018
Echinococcus multilocularis GPCR, family 2 0.0065 0.0313 0.0313
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0101 0.0101
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0139 0.0842 0.104
Loa Loa (eye worm) hypothetical protein 0.0046 0.0178 0.0212
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0126 0.0126
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0139 0.0842 0.0842
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0435 0.2948 0.3665
Loa Loa (eye worm) hypothetical protein 0.0042 0.0145 0.0171
Echinococcus granulosus sodium channel protein 0.0036 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0035 0.0101 0.0115
Loa Loa (eye worm) inositol-1 0.004 0.0131 0.0153
Plasmodium vivax SET domain protein, putative 0.0062 0.0293 0.025
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0139 0.0842 0.0842
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0101 0.0007
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0101 0.0079
Brugia malayi beta-lactamase family protein 0.0035 0.0101 0.0079
Echinococcus multilocularis lamin 0.0026 0.0038 0.0038
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.006 0.0277 0.0277
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1148 0.8028 0.8028
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0035 0.0095 0.0095
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1148 0.8028 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.0313 0.0313
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0101 0.0007
Schistosoma mansoni isocitrate dehydrogenase 0.0139 0.0842 0.0842
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0038 0.0037
Schistosoma mansoni hypothetical protein 0.0171 0.1064 0.1064
Loa Loa (eye worm) hypothetical protein 0.0081 0.0425 0.052
Brugia malayi hypothetical protein 0.012 0.0706 0.0836
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.0313 0.0313
Onchocerca volvulus 0.0495 0.3376 1
Schistosoma mansoni hypothetical protein 0.0065 0.0313 0.0313
Onchocerca volvulus Huntingtin homolog 0.012 0.0706 0.2002
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0139 0.0842 0.0842
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0101 0.0101
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.0507 0.0507
Entamoeba histolytica tartrate dehydrogenase, putative 0.0139 0.0842 1
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0139 0.0842 0.2265
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0131 0.0092
Onchocerca volvulus 0.0035 0.0101 0.0189
Echinococcus granulosus lamin 0.0026 0.0038 0.0038
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0131 0.0131
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0131 0.0092
Loa Loa (eye worm) hypothetical protein 0.012 0.0706 0.087
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.0141 0.0851 0.1051
Loa Loa (eye worm) hypothetical protein 0.0035 0.0101 0.0115
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0101 0.0007
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0206 0.1315 0.1599
Echinococcus granulosus GPCR family 2 0.0065 0.0313 0.0313
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1148 0.8028 1
Onchocerca volvulus 0.0062 0.0293 0.0766
Brugia malayi Pre-SET motif family protein 0.0435 0.2948 0.3642
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0023 0.0023
Schistosoma mansoni intermediate filament proteins 0.0026 0.0038 0.0038
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0131 0.0045
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.0293 0.025
Schistosoma mansoni microtubule-associated protein tau 0.1424 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0131 0.0045
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.0507 0.0507
Schistosoma mansoni hypothetical protein 0.0141 0.0851 0.0851
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0131 0.0408
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0206 0.1315 0.163
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1148 0.8028 0.8028
Echinococcus multilocularis sodium channel protein 0.0036 0.0108 0.0108
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.0101 0.0009
Schistosoma mansoni lamin 0.0026 0.0038 0.0038
Toxoplasma gondii isocitrate dehydrogenase 0.1148 0.8028 1
Toxoplasma gondii ABC1 family protein 0.0035 0.0101 0.0007
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.0507 0.0588
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0139 0.0842 0.1007
Mycobacterium tuberculosis Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH) 0.0139 0.0842 0.0936
Echinococcus granulosus geminin 0.0171 0.1064 0.1064
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0081 0.0425 0.0425
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0507 0.0507
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0126 0.0126
Echinococcus multilocularis lamin dm0 0.0026 0.0038 0.0038
Loa Loa (eye worm) hypothetical protein 0.0139 0.0842 0.104
Schistosoma mansoni inositol monophosphatase 0.004 0.0131 0.0131
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0065 0.031 0.031
Brugia malayi Inositol-1 0.004 0.0131 0.0117
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0101 0.0101
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.0507 0.0507
Loa Loa (eye worm) beta-lactamase 0.0035 0.0101 0.0115
Brugia malayi Latrophilin receptor protein 2 0.0065 0.0313 0.0345
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0101 0.0115
Schistosoma mansoni unc-13 (munc13) 0.0139 0.0842 0.0842
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0139 0.0842 0.0842
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.0507 0.0622
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0139 0.0842 0.1007
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0107 0.0107
Schistosoma mansoni hypothetical protein 0.0065 0.0313 0.0313
Schistosoma mansoni lamin 0.0026 0.0038 0.0038
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.0313 0.038
Echinococcus granulosus histone lysine methyltransferase setb 0.0081 0.0425 0.0425
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.1148 0.8028 1
Toxoplasma gondii isocitrate dehydrogenase 0.1148 0.8028 1
Trichomonas vaginalis set domain proteins, putative 0.0495 0.3376 1
Onchocerca volvulus Huntingtin homolog 0.012 0.0706 0.2002
Loa Loa (eye worm) hypothetical protein 0.0035 0.0101 0.0115
Onchocerca volvulus 0.0035 0.0101 0.0189
Loa Loa (eye worm) isocitrate dehydrogenase 0.1148 0.8028 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.1148 0.8028 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.1148 0.8028 0.8028
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1148 0.8028 0.8028
Schistosoma mansoni bromodomain containing protein 0.0069 0.0337 0.0337
Echinococcus multilocularis musashi 0.0026 0.0038 0.0038
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0081 0.0425 0.0425
Brugia malayi Probable isocitrate dehydrogenase 0.0139 0.0842 0.1007
Brugia malayi Bromodomain containing protein 0.0041 0.0144 0.0134
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0139 0.0842 0.1007
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0023 0.0023
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0101 0.0007
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0131 0.0092
Brugia malayi Calcitonin receptor-like protein seb-1 0.0206 0.1315 0.1599
Brugia malayi PHD-finger family protein 0.0027 0.0041 0.0005
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0062 0.0293 0.0293
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0131 0.0045
Brugia malayi beta-lactamase 0.0035 0.0101 0.0079
Echinococcus multilocularis isocitrate dehydrogenase 0.1148 0.8028 0.8028
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.1148 0.8028 0.8028
Loa Loa (eye worm) hepatopoietin HPO2 0.0035 0.0095 0.0108
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0139 0.0842 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0131 0.0045
Brugia malayi Probable isocitrate dehydrogenase 0.0139 0.0842 0.1007
Loa Loa (eye worm) hypothetical protein 0.012 0.0706 0.087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0507 0.0507
Brugia malayi isocitrate dehydrogenase 0.1148 0.8028 1
Echinococcus granulosus lamin dm0 0.0026 0.0038 0.0038
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0036 0.0108 0.0108
Brugia malayi Pre-SET motif family protein 0.0062 0.0293 0.032
Loa Loa (eye worm) hypothetical protein 0.0035 0.0101 0.0115
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0131 0.0131
Onchocerca volvulus 0.0035 0.0101 0.0189
Leishmania major isocitrate dehydrogenase, putative 0.0139 0.0842 0.0942
Loa Loa (eye worm) hypothetical protein 0.0065 0.0313 0.038
Brugia malayi Isocitrate dehydrogenase 0.1148 0.8028 1
Schistosoma mansoni hypothetical protein 0.0022 0.0008 0.0008
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0107 0.0107
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.0293 0.0293
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.1148 0.8028 1
Schistosoma mansoni hypothetical protein 0.0065 0.0313 0.0313
Echinococcus multilocularis geminin 0.0171 0.1064 0.1064
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0131 0.0326
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.1148 0.8028 1
Echinococcus multilocularis microtubule associated protein 2 0.1424 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0293 0.0293
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0035 0.0095 0.0095
Trypanosoma brucei isocitrate dehydrogenase, putative 0.1148 0.8028 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0139 0.0842 1
Brugia malayi hypothetical protein 0.0036 0.0107 0.0087
Leishmania major hypothetical protein, conserved 0.0035 0.0101 0.0007
Loa Loa (eye worm) hypothetical protein 0.0044 0.0163 0.0193
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.1458 0.1712
Echinococcus granulosus intermediate filament protein 0.0026 0.0038 0.0038
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.0313 0.0345
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0139 0.0842 0.0842
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0507 0.0507
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0038 0.0037
Loa Loa (eye worm) hypothetical protein 0.0026 0.0038 0.0037
Schistosoma mansoni hypothetical protein 0.0065 0.0313 0.0313
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0101 0.0001
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.0507 0.0507
Brugia malayi Bromodomain containing protein 0.0081 0.0428 0.0488
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0036 0.0108 0.0017
Schistosoma mansoni hypothetical protein 0.0171 0.1064 0.1064
Loa Loa (eye worm) hypothetical protein 0.0077 0.0395 0.0482
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.0313 0.0313
Schistosoma mansoni hypothetical protein 0.0036 0.0107 0.0107
Brugia malayi beta-lactamase family protein 0.0035 0.0101 0.0079
Schistosoma mansoni inositol monophosphatase 0.004 0.0131 0.0131
Brugia malayi Augmenter of liver regeneration 0.0035 0.0095 0.0072
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.0313 0.0313
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0131 0.0045
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1148 0.8028 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) ~ 100 uM Inhibition of farnesyl transferase 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.