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Compound Detail

CHEMBL6017674

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CCOc1cc(-c2cnc(N3CCN(C(=O)[C@H](O)c4cccc(Cl)c4)CC3)cn2)c2c(C#N)cnn2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6017674
Phase Preclinical
Structure Type MOL
InChI Key XBQLEEBXBCITFM-RUZDIDTESA-N
1
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

518.0
MW (Da)
3.10
ALogP
9
HBA
1
HBD
119.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24ClN7O3
MW 517.98
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.58

Activity Summary

IC50 13 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.92 7.1877 12.0 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 = 12.0 nM 7.92 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 12.0 nM 7.92 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 12.0 nM 7.92 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 12.0 nM 7.92 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 12.0 nM 7.92 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 150.0 nM 6.82 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 150.0 nM 6.82 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 150.0 nM 6.82 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 150.0 nM 6.82 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 229.0 nM 6.64 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 229.0 nM 6.64 RET G810R Mutant Assay: The potency of a compound inhibiting G81 OR mutant RET k... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 229.0 nM 6.64 RET G810R Mutant Assay: The potency of a compound inhibiting G81 OR mutant RET k... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 229.0 nM 6.64 Enzyme Assay: RET G810R: The potency of a compound inhibiting G810R mutant RET k... -

Data from ChEMBL 36 via Core Engine