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Compound Detail

CHEMBL5764724

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COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCN5CCOCC5)cn5ncc(C#N)c45)cn2)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5764724
Phase Preclinical
Structure Type MOL
InChI Key IPBVWKHYXKRWMD-UHFFFAOYSA-N
1
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

566.7
MW (Da)
2.85
ALogP
11
HBA
0
HBD
104.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34N8O3
MW 566.67
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.66

Activity Summary

IC50 13 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.65 7.3177 22.6 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 22.6 nM 7.65 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 22.6 nM 7.65 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 22.6 nM 7.65 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 22.6 nM 7.65 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 22.6 nM 7.65 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 47.0 nM 7.33 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 47.0 nM 7.33 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 47.0 nM 7.33 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 47.0 nM 7.33 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 128.0 nM 6.89 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 128.0 nM 6.89 RET G810R Mutant Assay: The potency of a compound inhibiting G81 OR mutant RET k... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 128.0 nM 6.89 RET G810R Mutant Assay: The potency of a compound inhibiting G81 OR mutant RET k... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 128.0 nM 6.89 Enzyme Assay: RET G810R: The potency of a compound inhibiting G810R mutant RET k... -

Data from ChEMBL 36 via Core Engine