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Compound Detail

CHEMBL5834004

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COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5834004
Phase Preclinical
Structure Type MOL
InChI Key MPKFPGZSQMILTQ-JGCGQSQUSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

1063.0
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H55IN8O11S2
MW 1063.01

Activity Summary

IC50 13 meas. best 10.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 10.54 10.54 0.0 1
Unchecked
CHEMBL612545
 IC50 9.87 9.77 0.1 3
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.27 6.7811 53.5 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metallo-beta-lactamase type 2 IC50 = 0.029 nM 10.54 BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... -
Unchecked IC50 = 0.135 nM 9.87 BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... -
Unchecked IC50 = 0.191 nM 9.72 BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... -
Unchecked IC50 = 0.191 nM 9.72 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 53.5 nM 7.27 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 53.5 nM 7.27 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 53.5 nM 7.27 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 53.5 nM 7.27 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 53.5 nM 7.27 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 675.0 nM 6.17 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 675.0 nM 6.17 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 675.0 nM 6.17 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 675.0 nM 6.17 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -

Data from ChEMBL 36 via Core Engine