Bioactive Compound Details

BioIDbio1944
NameVINBLASTINE
ChEMBL IDCHEMBL159
Molecular FormulaC46H58N4O9
Molecular Weight810.99
Molecular Weight (Monoisotopic)810.4204
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsNSC-47842|VINBLASTINA|VINBLASTINE|Velban|[3H]-Vinblastine
SmilesCC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InchiInChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
Inchi KeyJXLYSJRDGCGARV-CFWMRBGOSA-N
Molecular SpeciesBASE
Targets808.0
Bioactivities2619.0
Np Likeness Score1.53
Records Key['VBL', 'Vinbl/Vinc', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastinc', '[3H]-vinblastine', 'Vinblastine', 'Vinblastine', '1', 'vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastine', 'vinblastine', 'VBL', 'Vinblastine', 'Vinblastin', 'Vinblastine', 'vinblastine', 'Vinblastine', '22', 'VINBLASTINE', 'Vinblastine', 'VBL', 'Vinblastine', 'vinblastine', 'Vinblastine', 'vinblastine', '1', 'vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', '141', 'Vinblastine', 'VBL', '1', 'Vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'VIN', 'Vinblastine', 'vin', 'Vinblastine', 'Vinblastine', 'VBL', 'Vinblastine', '7', 'Velban', 'vinblastine', 'vinblastine', 'Vinblastine', 'vinblastine', 'Vinblastine', 'vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastine', 'vincaleucoblasine', 'vinblastine', 'vinblastine', 'vinblastine', 'Vinblastine', 'vinblastine', 'Vinblastine', 'vinblastine', 'vinblastine', 'Vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastine', 'vinblastine', '1, VLB', '2, VLB', 'vinblastine', 'vinblastine', 'Vinblastine', '4', 'vinblastine', 'Vinblastine', 'vinblastine', 'vinblastine', '1, VLB', 'vinblastine', 'Vinblastine', 'vinblastine', 'vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'vinblastine', 'vinblastin', 'vinblastine', 'Vbl', 'vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'vinblastine', '1, VLB', 'vinblastine', 'vinblastine', 'vinblastine', 'vinblastine', 'vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'vinblastine', 'Vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastin', 'vinblastine', 'vinblastine', 'Vinblastine', 'vinblastine', 'Vinblastine', 'VINBLASTINE', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'vinblastine', 'Vinblastine', '4', 'vinblastine', 'Vinblastine', '380', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'vinblastine', 'Vinblastine', 'VBT', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'vinblastine', 'SID124893649', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'VIN', 'Vinblastine', 'vinblasti
Records Name['Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', '[3H]-vinblastine', 'Vinblastine', 'methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nona(Vinblastine)', 'methyl 13-[10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-(19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-ethyl-17-hydroxy-(13S,17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadec', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(1R,13S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate', 'methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-(1R,9R,10S,11R,12R,19R)-', 'Vinblastine', 'Vinblastine', 'vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastin', 'Vinblastine', 'vinblastine', 'methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-(1R,9R,10S,11R)-8,16-diazapent', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'vinblastine', 'Vinblastine', 'vinblastine', 'vinblastine', 'vinblastine', 'vinblastine', 'vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'vinblastin (VBL)', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'Vinblastine', 'methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-(9R,10S,11R,12R,19R)-8,16-d', 'vinblastine', 'Vinbllastine', 'Vinblastine', 'vinblastine', 'Vinblastine', 'Vinblastine', 'methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nona(Vinblastine)', 'methyl 12-ethyl-4-[17-ethyl-17-hydroxy-1
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure