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Compound Detail

CHEMBL5949805

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CCOc1cc(-c2ccc(N3CCN(C(=O)[C@H](N)c4cccc(Cl)c4)CC3)nc2)c2c(C#N)cnn2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5949805
Phase Preclinical
Structure Type MOL
InChI Key VSOKUTDRGUBRKX-RUZDIDTESA-N
1
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

516.0
MW (Da)
3.67
ALogP
8
HBA
1
HBD
112.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26ClN7O2
MW 516.01
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.64

Activity Summary

IC50 13 meas. best 7.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.83 7.3346 14.8 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 = 14.8 nM 7.83 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 14.8 nM 7.83 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 14.8 nM 7.83 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 14.8 nM 7.83 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 14.8 nM 7.83 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 85.7 nM 7.07 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 85.7 nM 7.07 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 85.7 nM 7.07 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 85.7 nM 7.07 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 104.0 nM 6.98 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 104.0 nM 6.98 RET G810R Mutant Assay: The potency of a compound inhibiting G81 OR mutant RET k... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 104.0 nM 6.98 RET G810R Mutant Assay: The potency of a compound inhibiting G81 OR mutant RET k... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 104.0 nM 6.98 Enzyme Assay: RET G810R: The potency of a compound inhibiting G810R mutant RET k... -

Data from ChEMBL 36 via Core Engine