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Compound Detail

CHEMBL5960252

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COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5960252
Phase Preclinical
Structure Type MOL
InChI Key NHTWMXWTHXNDTQ-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
3.89
ALogP
9
HBA
1
HBD
99.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N6O3
MW 524.63
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.10

Activity Summary

IC50 12 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.82 7.2067 15.1 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 15.1 nM 7.82 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 15.1 nM 7.82 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 15.1 nM 7.82 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 15.1 nM 7.82 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 34.1 nM 7.47 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 34.1 nM 7.47 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 34.1 nM 7.47 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 34.1 nM 7.47 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 473.0 nM 6.33 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 473.0 nM 6.33 RET G810R Mutant Assay: The potency of a compound inhibiting G81 OR mutant RET k... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 473.0 nM 6.33 RET G810R Mutant Assay: The potency of a compound inhibiting G81 OR mutant RET k... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 473.0 nM 6.33 Enzyme Assay: RET G810R: The potency of a compound inhibiting G810R mutant RET k... -

Data from ChEMBL 36 via Core Engine