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Compound Detail

CHEMBL5770411

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COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5770411
Phase Preclinical
Structure Type MOL
InChI Key OQRYASDRUQGMLD-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
4.03
ALogP
9
HBA
1
HBD
99.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31FN6O3
MW 542.62
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.31

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.0 7.8533 9.9 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 9.9 nM 8.0 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 9.9 nM 8.0 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 9.9 nM 8.0 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 9.9 nM 8.0 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 9.9 nM 8.0 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 21.6 nM 7.67 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 21.6 nM 7.67 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 21.6 nM 7.67 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 21.6 nM 7.67 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -

Data from ChEMBL 36 via Core Engine