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Compound Detail

CHEMBL5998152

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COCCN1CCC(CCOc2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OC)nc4)nc3)c3c(C#N)cnn3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5998152
Phase Preclinical
Structure Type MOL
InChI Key GRLRZUXMUINGFS-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

622.8
MW (Da)
4.26
ALogP
11
HBA
0
HBD
104.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H42N8O3
MW 622.77
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.46

Activity Summary

IC50 9 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.09 7.8811 8.2 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 = 8.2 nM 8.09 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 8.2 nM 8.09 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 8.2 nM 8.09 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 8.2 nM 8.09 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 8.2 nM 8.09 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 24.0 nM 7.62 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 24.0 nM 7.62 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 24.0 nM 7.62 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 24.0 nM 7.62 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -

Data from ChEMBL 36 via Core Engine