Bioactive Compound Details

BioIDbio3393
NameCERITINIB
ChEMBL IDCHEMBL2403108
Molecular FormulaC28H36ClN5O3S
Molecular Weight558.15
Molecular Weight (Monoisotopic)557.2227
TypeSmall molecule
Max PhasePhase 4
Target IDTar18
Target NameSerine/threonine-protein kinase cot (COT)
SynonymsCERITINIB|CERITINIB[MI]|LDK-378|LDK378|NVP-LDK-378-NX|NVP-LDK378-NX|Zykadia
SmilesCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InchiInChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
Inchi KeyVERWOWGGCGHDQE-UHFFFAOYSA-N
Molecular SpeciesBASE
Targets400.0
Bioactivities1083.0
Np Likeness Score-1.18
Records Key['CERITINIB', 'LDK378', '2', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', '6, LDK378', '15b, LDK378', 'CERITINIB', 'Ceritinib', 'LDK378', 'Ceritinib', 'CERITINIB', 'LDK378', '16; LDK378', 'Ceritinib', 'Ceritinib', 'LDK378', '2, LDK378', 'CERITINIB', 'Ceritinib', 'LDK378', 'LDK378', '3', '3; LDK-378', 'CERITINIB', 'LDK-378', 'Ceritinib', 'LDK378', '2', 'Ceritinib', '2', 'LDK378', '14', 'Ceritinib', 'Ceritinib', 'Ceritinib', '1', 'Ceritinib', 'CERITINIB', 'CERITINIB', 'Ceritinib', 'Ceritinib', 'Ceritinib', '2; LDK378', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'LDK378', 'Ceritinib', 'Ceritinib', 'LDK378', 'EUB0000052b', '2; LDK378', 'COVC-2281902088', 'Ceritinib', 'Ceritinib', '31', 'Ceritinib', 'EUB0000052a', 'Ceritinib', 'CERITINIB', '8', 'LDK378', 'EUB0000052b', '2', 'EOS101475', '51', '90', 'Ceritinib', 'Cer', 'EOS101475', '19', 'Ceritinib']
Records Name['CERITINIB', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', '5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine', '5-chloro-N2-(2-isopropoxy-5-methyl-4-piperidin-4-ylphenyl)-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', 'CERITINIB', 'Ceritinib', 'LDK378', 'Ceritinib', 'CERITINIB', 'ceritinib', 'Ceritinib; 5-chloro- N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'ceritinib', 'CERITINIB', 'Ceritinib', 'Ceritinib', 'Ceritinib; 5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine', 'Ceritinib', 'Ceritinib', 'CERITINIB', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'CERITINIB', 'CERITINIB', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib; Zykadia', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib; 5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine', 'Ceritinib', 'Ceritinib', 'Ceritinib', 'Ceritinib (LDK378)', 'Ceritinib', 'LDK378/ CERITINIB', 'Ceritinib', 'Ceritinib', 'Ceritinib; 5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine', 'Ceritinib', 'Ceritinib (LDK378)', 'Ceritinib', 'CERITINIB', 'Ceritinib', 'Ceritinib', 'Ceritinib (LDK378)', 'Ceritinib', 'CERITINIB', 'Ceritinib', None, 'Ceritinib', 'Ceritinib', 'CERITINIB', 'Ceritinib', 'Ceritinib']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure