Detailed information for compound 1631063

Basic information

Technical information
  • TDR Targets ID: 1631063
  • Name: NCI60_003479
  • MW: 622.622 | Formula: C31H34N4O10
  • H donors: 3 H acceptors: 8 LogP: 0.11 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC(=O)Oc1c2C[C@H]3[C@@H]4N(C)[C@H]([C@@H](N3[C@H](c2c(c(c1C)OC)O)CNC(=O)C(=O)C)C#N)CC1=C4C(=O)C(=C(C1=O)C)OC
  • InChi: 1S/C31H34N4O10/c1-12-25(39)15-7-17-19(9-32)35-18(24(34(17)4)23(15)27(41)29(12)43-5)8-16-22(20(35)10-33-31(42)14(3)37)26(40)30(44-6)13(2)28(16)45-21(38)11-36/h17-20,24,36,40H,7-8,10-11H2,1-6H3,(H,33,42)/t17-,18-,19-,20-,24-/m0/s1
  • InChiKey: OBXNNTHNWJZCST-HPGFDKJQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NSC373355

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 adenosine kinase 0.0052 0.0331 0.3662
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.03 0.3302
Echinococcus granulosus adenosine kinase 0.0052 0.0331 0.1142
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0047 0.1408
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0052 0.0331 0.1142
Mycobacterium ulcerans fructokinase, PfkB 0.0052 0.0331 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0126 0.0888 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.03 0.041
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0165 0.0103
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0095 0.164
Loa Loa (eye worm) hypothetical protein 0.0026 0.0136 0.0073
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0025 0.0133 0.0319
Loa Loa (eye worm) hypothetical protein 0.1348 1 1
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0025 0.0133 0.1406
Echinococcus multilocularis ribokinase 0.0052 0.0331 0.0464
Schistosoma mansoni cpg binding protein 0.0063 0.0416 0.4619
Echinococcus granulosus cpg binding protein 0.0063 0.0416 0.1492
Onchocerca volvulus 0.0055 0.0356 0.0042
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0025 0.0133 0.1406
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0047 0.1408
Entamoeba histolytica fructokinase, putative 0.0052 0.0331 1
Echinococcus granulosus intermediate filament protein 0.0055 0.0356 0.1242
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0052 0.0331 1
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0455 0.0394
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0047 0.1408
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0025 0.0133 0.1607
Trichomonas vaginalis ribokinase, putative 0.0052 0.0331 1
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0095 0.164
Loa Loa (eye worm) hypothetical protein 0.0052 0.0331 0.027
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0052 0.0331 1
Echinococcus multilocularis cpg binding protein 0.0063 0.0416 0.0605
Echinococcus granulosus lamin 0.0055 0.0356 0.1242
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0095 0.2874
Schistosoma mansoni hypothetical protein 0.0016 0.0064 0.0613
Brugia malayi Ribokinase 0.0052 0.0331 0.027
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.0326 0.9762
Loa Loa (eye worm) hypothetical protein 0.005 0.0318 0.0256
Trypanosoma brucei adenosine kinase, putative 0.0052 0.0331 1
Echinococcus multilocularis lamin dm0 0.0055 0.0356 0.0504
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0095 0.164
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0326 0.3598
Loa Loa (eye worm) hypothetical protein 0.0049 0.0315 0.0253
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.0326 0.9801
Brugia malayi Intermediate filament tail domain containing protein 0.0055 0.0356 0.0294
Loa Loa (eye worm) hypothetical protein 0.002 0.0095 0.0032
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.03 0.041
Trypanosoma cruzi adenosine kinase, putative 0.0052 0.0331 1
Echinococcus granulosus ribokinase 0.0052 0.0331 0.1142
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.03 0.1011
Echinococcus granulosus GPCR family 2 0.0016 0.0064 0.003
Giardia lamblia Kinase, CMGC MAPK 0.0051 0.0326 0.9762
Brugia malayi TAR-binding protein 0.0068 0.0455 0.0394
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.02 0.0137
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0318 0.0256
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0455 0.5069
Schistosoma mansoni DNA polymerase eta 0.002 0.0095 0.0974
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0047 0.1408
Echinococcus granulosus dna polymerase kappa 0.002 0.0095 0.0162
Echinococcus granulosus tumor protein p63 0.0338 0.2465 1
Schistosoma mansoni ribokinase 0.0052 0.0331 0.3662
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0047 0.1408
Onchocerca volvulus 0.1348 1 1
Echinococcus granulosus tar DNA binding protein 0.0068 0.0455 0.1656
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.0025 0.0133 0.4019
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0318 0.0256
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0047 0.1408
Leishmania major adenosine kinase-like protein 0.0052 0.0331 1
Echinococcus multilocularis dna polymerase kappa 0.002 0.0095 0.0066
Schistosoma mansoni intermediate filament proteins 0.0055 0.0356 0.3937
Echinococcus multilocularis dna polymerase eta 0.002 0.0095 0.0066
Echinococcus multilocularis adenosine kinase 0.0052 0.0331 0.0464
Onchocerca volvulus 0.0055 0.0356 0.0042
Echinococcus multilocularis musashi 0.0055 0.0356 0.0504
Schistosoma mansoni cpg binding protein 0.0063 0.0416 0.4619
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0052 0.0331 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0811 0.5991 1
Leishmania major adenosine kinase-like protein 0.0052 0.0331 1
Echinococcus multilocularis tumor protein p63 0.0338 0.2465 0.4058
Loa Loa (eye worm) hypothetical protein 0.0054 0.0348 0.0286
Schistosoma mansoni lamin 0.0055 0.0356 0.3937
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0052 0.0331 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.0326 0.9762
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0095 0.164
Loa Loa (eye worm) RNA binding protein 0.0068 0.0455 0.0394
Brugia malayi CXXC zinc finger family protein 0.006 0.039 0.0329
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.0056 0.0531
Loa Loa (eye worm) hypothetical protein 0.0027 0.0144 0.0081
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0455 0.0672
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0095 0.0974
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0455 0.5069
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0025 0.0133 0.1406
Trypanosoma cruzi adenosine kinase, putative 0.0052 0.0331 1
Schistosoma mansoni hypothetical protein 0.0034 0.02 0.2166
Trichomonas vaginalis ribokinase, putative 0.0052 0.0331 1
Trypanosoma cruzi adenosine kinase, putative 0.0052 0.0331 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0064 0.0012
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0047 0.1408
Trypanosoma brucei unspecified product 0.002 0.0095 0.164
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0013 0.0047 0.1408
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.03 0.0238
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0095 0.164
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0318 0.0256
Loa Loa (eye worm) histone methyltransferase 0.0018 0.0083 0.002
Schistosoma mansoni cpg binding protein 0.006 0.039 0.4331
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0095 0.0032
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0095 0.164
Trypanosoma brucei ribokinase, putative 0.0052 0.0331 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0047 0.1408
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0064 0.0012
Schistosoma mansoni hypothetical protein 0.0016 0.0064 0.0613
Mycobacterium tuberculosis Adenosine kinase 0.0052 0.0331 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0095 0.164
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0455 0.5069
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.03 0.3302
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0083 0.0046
Echinococcus granulosus lamin dm0 0.0055 0.0356 0.1242
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.0326 0.9762
Echinococcus granulosus dna polymerase eta 0.002 0.0095 0.0162
Mycobacterium leprae Probable adenosine kinase adk 0.0052 0.0331 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.0326 0.0454
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0055 0.0356 0.0294
Plasmodium falciparum T-complex protein 1 subunit beta 0.0025 0.0133 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0326 0.983
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.03 0.0238
Giardia lamblia TCP-1 chaperonin subunit beta 0.0025 0.0133 0.1607
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0095 0.0974
Onchocerca volvulus 0.006 0.039 0.0078
Loa Loa (eye worm) T-complex protein 1 0.0025 0.0133 0.007
Leishmania major tagatose-6-phosphate kinase-like protein 0.0052 0.0331 1
Schistosoma mansoni adenosine kinase 0.0052 0.0331 0.3662
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0047 0.1408
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0331 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0064 0.003
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0095 0.2874
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0326 0.983
Brugia malayi T-complex protein 1, beta subunit 0.0025 0.0133 0.007
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0315 0.3471
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.0326 0.0454
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0455 0.5069
Loa Loa (eye worm) hypothetical protein 0.0034 0.02 0.0137
Leishmania major putative PfkB family sugar kinase 0.0052 0.0331 1
Giardia lamblia Ribokinase 0.0052 0.0331 1
Leishmania major T-complex protein 1, beta subunit, putative 0.0025 0.0133 0.1607
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0047 0.1408
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0095 0.164
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0095 0.0162
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0083 0.0112
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0047 0.1408
Trichomonas vaginalis chaperonin, putative 0.0025 0.0133 0.4019
Brugia malayi MAP kinase sur-1 0.0051 0.0326 0.0264
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0095 0.164
Trypanosoma cruzi ribokinase, putative 0.0052 0.0331 1
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0455 0.0394
Leishmania major tagatose-6-phosphate kinase-like protein 0.0052 0.0331 1
Schistosoma mansoni hypothetical protein 0.0016 0.0064 0.0613
Entamoeba histolytica ribokinase, putative 0.0052 0.0331 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0095 0.164
Entamoeba histolytica kinase, PfkB family 0.0052 0.0331 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0047 0.1408
Schistosoma mansoni lamin 0.0055 0.0356 0.3937
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.0326 0.1119
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.0326 0.2943
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.03 0.1011
Loa Loa (eye worm) CXXC zinc finger family protein 0.006 0.039 0.0329
Brugia malayi RNA binding protein 0.0068 0.0455 0.0394
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.0326 0.9762
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.0165 0.0103
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0455 0.0394
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.0326 0.9762
Onchocerca volvulus Ribokinase homolog 0.0052 0.0331 0.0017
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0047 0.1408
Echinococcus multilocularis lamin 0.0055 0.0356 0.0504
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0095 0.0032
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0326 0.983
Echinococcus multilocularis GPCR, family 2 0.0016 0.0064 0.0012
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0025 0.0133 0.2983
Toxoplasma gondii kinase, pfkB family protein 0.0052 0.0331 0.3029
Brugia malayi Adenosine kinase-like 0.0052 0.0331 0.027
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0095 0.164
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.03 0.3302
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0027 0.0144 0.0147
Onchocerca volvulus Putative pyridoxal kinase 0.0052 0.0331 0.0017
Loa Loa (eye worm) hypothetical protein 0.0026 0.0136 0.0073
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0095 0.164
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0326 0.983
Mycobacterium tuberculosis Ribokinase RbsK 0.0052 0.0331 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0047 0.1408
Leishmania major ribokinase, putative 0.0052 0.0331 1
Loa Loa (eye worm) intermediate filament protein 0.0055 0.0356 0.0294
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0095 0.0066
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0095 0.164
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.0025 0.0133 0.1607
Toxoplasma gondii kinase, pfkB family protein 0.0052 0.0331 0.3029
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0095 0.0032
Trypanosoma cruzi adenosine kinase, putative 0.0052 0.0331 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.0326 0.0264
Loa Loa (eye worm) hypothetical protein 0.0055 0.0356 0.0294
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0082 0.0018
Trypanosoma brucei ribokinase, putative 0.0052 0.0331 1
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0025 0.0133 0.5
Trypanosoma brucei protein kinase, putative 0.0051 0.0326 0.9801
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0027 0.0144 0.0363
Leishmania major adenosine kinase, putative 0.0052 0.0331 1
Trichomonas vaginalis helicase, putative 0.0013 0.0047 0.1408
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0025 0.0133 0.013
Brugia malayi intermediate filament protein 0.0055 0.0356 0.0294
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0047 0.1408
Loa Loa (eye worm) hypothetical protein 0.0052 0.0331 0.027
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0064 0.003
Trypanosoma brucei adenosine kinase, putative 0.0052 0.0331 1
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0052 0.0331 0.0464
Toxoplasma gondii histone lysine methyltransferase SET1 0.0113 0.0788 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0013 0.0047 0.1408
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.0326 0.1119
Schistosoma mansoni hypothetical protein 0.0016 0.0064 0.0613
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.0326 0.9762
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0455 0.5069
Brugia malayi T-complex protein 1, beta subunit 0.0025 0.0133 0.007
Trichomonas vaginalis ribokinase, putative 0.0052 0.0331 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0095 0.164

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -8 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the P388 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -7.957 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -7.923 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -7.887 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -7.869 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -7.277 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -7.132 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (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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