Detailed information for compound 552006

Basic information

Technical information
  • TDR Targets ID: 552006
  • Name: 2,5,8,14,17,20,26,29,32-nonaisopropyl-11,23,3 5-trimethyl-6,12,18,24,30,36-hexaoxa-3,9,15,2 1,27,33-hexazacyclohexatriacontane-1,4,7,10,1 3,16,19,22,25,28,31,34-dodecone
  • MW: 1111.32 | Formula: C54H90N6O18
  • H donors: 6 H acceptors: 12 LogP: 9.09 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC1OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
  • InChi: 1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)
  • InChiKey: FCFNRCROJUBPLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2,14,26-trimethyl-5,8,11,17,20,23,29,32,35-nona(propan-2-yl)-3,9,15,21,27,33-hexaoxa-6,12,18,24,30,36-hexazacyclohexatriacontane-1,4,7,10,13,16,19,22,25,28,31,34-dodecone
  • 2,5,8,14,17,20,26,29,32-nonaisopropyl-11,23,35-trimethyl-6,12,18,24,30,36-hexaoxa-3,9,15,21,27,33-hexazacyclohexatriacontane-1,4,7,10,13,16,19,22,25,28,31,34-hexaquinone
  • Valinomycin
  • 6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
  • 3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
  • 3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-hexaquinone
  • 134-16-7
  • 32398-05-3
  • 11005-80-4
  • Cyclic(D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl)
  • ST5411764
  • KBio3_001011
  • Bio2_000933
  • 1,7,13,19,25,31-Hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane- 2,5,8,11,14,17,20,23,26,29,32,35-dodecone, 12,24,36-trimetyl-3,6,9,15,18,21,27,30,33-nonakis(1-methylethyl)-
  • 4-27-00-09728 (Beilstein Handbook Reference)
  • Antibiotic N-329 B
  • BRN 0078657
  • Bio2_000453
  • EINECS 217-896-6
  • HSDB 6423
  • NSC 122023
  • Valinomicin
  • Valinomycin, Streptomyces fulvissimus
  • KBio3_002956
  • KBioGR_002478
  • Bio1_000873
  • KBioSS_002485
  • KBioGR_000566
  • KBioSS_000566
  • IDI1_002208
  • KBio2_003134
  • NCGC00095987-01
  • Bio1_001362
  • KBio2_002478
  • KBio2_005046
  • KBio3_001012
  • KBio2_007614
  • Bio1_000384
  • KBio2_000566
  • cMAP_000062
  • KBio2_005702
  • NCGC00095987-02
  • BSPBio_001226
  • 1,7,13,19,25,31-Hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone, 12,24,36-trimethyl-3,6,9,15,18,21,27,30,33-nonakis(1-methylethyl)-
  • WLN: T-36-MV DOV GMV JOV MMV POV SMV VOV B&MV E&OV H&MV K&OVTJ CY1&1 FY1&1I1 LY1&1 OY1&1 RY1&1 U1 A&Y1&1 D&Y1&1 G&Y1&1 J&1 M&Y1&1

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus tm gpcr rhodopsin 0.0924075 1 1
Echinococcus granulosus multidrug resistance protein 1 0.00241171 0.0128729 0.0128729
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.00241171 0.0128729 1
Schistosoma mansoni smdr2 0.00241171 0.0128729 0.0387993
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.00241171 0.0128729 1
Entamoeba histolytica P-glycoprotein 5, putative 0.00241171 0.0128729 0.5
Brugia malayi multidrug resistance protein 3 0.00241171 0.0128729 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.00241171 0.0128729 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.00241171 0.0128729 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.00241171 0.0128729 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.00241171 0.0128729 0.0128729
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.00241171 0.0128729 1
Plasmodium falciparum multidrug resistance protein 1 0.00241171 0.0128729 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.00241171 0.0128729 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.00241171 0.0128729 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.00241171 0.0128729 0.0128729
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.00241171 0.0128729 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.00241171 0.0128729 1
Echinococcus granulosus multidrug resistance protein 1 0.00191079 0.0073785 0.0073785
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.00241171 0.0128729 1
Schistosoma mansoni multidrug resistance protein 0.00241171 0.0128729 0.0387993
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.00241171 0.0128729 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.00241171 0.0128729 0.5
Echinococcus granulosus multidrug resistance protein 1 0.00241171 0.0128729 0.0128729
Echinococcus multilocularis multidrug resistance protein 1 0.00191079 0.0073785 0.0073785
Entamoeba histolytica P-glyco protein 6, putative 0.00241171 0.0128729 0.5
Schistosoma mansoni multidrug resistance protein 0.00241171 0.0128729 0.0387993
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.00241171 0.0128729 0.0128729
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.00241171 0.0128729 1
Loa Loa (eye worm) hypothetical protein 0.00241171 0.0128729 1
Trichomonas vaginalis ABC transporter, putative 0.00241171 0.0128729 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0314865 0.331782 0.331782
Trichomonas vaginalis abcb9, putative 0.00241171 0.0128729 1
Trichomonas vaginalis ABC transporter, putative 0.00241171 0.0128729 1
Echinococcus granulosus multidrug resistance protein 1 0.00191079 0.0073785 0.0073785
Echinococcus multilocularis multidrug resistance protein 1 0.00241171 0.0128729 0.0128729
Echinococcus multilocularis multidrug resistance protein 1 0.00241171 0.0128729 0.0128729
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.00241171 0.0128729 0.0128729
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.00241171 0.0128729 1
Leishmania major p-glycoprotein 0.00241171 0.0128729 0.5
Entamoeba histolytica P-glycoprotein-2 0.00241171 0.0128729 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.00241171 0.0128729 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0314865 0.331782 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.00241171 0.0128729 1
Entamoeba histolytica P-glycoprotein-2 0.00241171 0.0128729 0.5
Entamoeba histolytica P-glycoprotein-5 0.00241171 0.0128729 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.00241171 0.0128729 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.00241171 0.0128729 1
Onchocerca volvulus 0.00241171 0.0128729 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.00241171 0.0128729 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.00241171 0.0128729 0.0128729
Echinococcus granulosus biogenic amine 5HT receptor 0.0314865 0.331782 0.331782
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.00241171 0.0128729 1
Loa Loa (eye worm) multidrug resistance protein 3 0.00241171 0.0128729 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.00240476 0.0127967 0.0127967
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.00241171 0.0128729 0.0128729
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.00241171 0.0128729 0.0128729
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.00241171 0.0128729 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.00241171 0.0128729 0.0128729
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.00241171 0.0128729 1
Echinococcus granulosus multidrug resistance protein 1 0.00241171 0.0128729 0.0128729
Trichomonas vaginalis abcb9, putative 0.00241171 0.0128729 1
Entamoeba histolytica P-glycoprotein-2, putative 0.00241171 0.0128729 0.5
Entamoeba histolytica P-glycoprotein-1 0.00241171 0.0128729 0.5
Trichomonas vaginalis ABC transporter, putative 0.00241171 0.0128729 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.00241171 0.0128729 0.0128729
Plasmodium vivax multidrug resistance protein 1, putative 0.00241171 0.0128729 0.5
Trichomonas vaginalis taga, putative 0.00241171 0.0128729 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.00241171 0.0128729 1
Loa Loa (eye worm) hypothetical protein 0.00241171 0.0128729 1
Trichomonas vaginalis abcb9, putative 0.00241171 0.0128729 1
Loa Loa (eye worm) hypothetical protein 0.00240476 0.0127967 0.994079
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0924075 1 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.00241171 0.0128729 1
Brugia malayi ABC transporter family protein 0.00241171 0.0128729 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.00241171 0.0128729 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.00241171 0.0128729 0.5
Trichomonas vaginalis ABC transporter, putative 0.00241171 0.0128729 1
Schistosoma mansoni multidrug resistance protein 0.00241171 0.0128729 0.0387993
Echinococcus multilocularis ATP binding cassette sub family B 0.00240476 0.0127967 0.0127967
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.00241171 0.0128729 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 10 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 10 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.01173 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.01173 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.0916 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.0916 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
GI50 (functional) -10 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -10 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -9.99 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8.602 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) -8.602 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8.602 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) -8.593 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) -8.564 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) -8.561 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) -8.552 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
GI50 (functional) -8.478 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) -7.802 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
IFI promiscuity index = 0.27711 IFI promiscuity index Novartis-GNF Malaria Box. No reference
Potency (functional) = 0.0063 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.02 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.025 uM PubChem BioAssay. qHTS screen for small molecules that inhibit ELG1-dependent DNA repair: Hit Confirmation in Cell-Based Luciferin Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.025 uM PubChem BioAssay. qHTS screen for small molecules that inhibit ELG1-dependent DNA repair: SAR in Cell-Based Luciferin Counter Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0354 uM PubChem BioAssay. qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1: Hit Confirmation using MMS Stimulated ELG1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0354 uM PubChem BioAssay. qHTS screen for small molecules that inhibit ELG1-dependent DNA repair: Hit Confirmation with Unstimulated Viability Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0792 uM PubChem BioAssay. qHTS screen for small molecules that inhibit ELG1-dependent DNA repair: Hit Confirmation with MMS Viability. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.1 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.1995 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 0.2232 uM PubChem BioAssay. qHTS screen for small molecules that inhibit ELG1-dependent DNA repair: Hit Confirmation with 5FU Viability. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.2512 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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.
 
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External resources for this compound

Bibliographic References

23 literature references were collected for this gene.

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