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Compound Detail

CHEMBL6016355

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COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCn5ccnc5)cn5ncc(C#N)c45)cn2)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6016355
Phase Preclinical
Structure Type MOL
InChI Key DNLWBCOETMFLER-UHFFFAOYSA-N
1
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

547.6
MW (Da)
3.41
ALogP
11
HBA
0
HBD
109.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H29N9O2
MW 547.62
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.66

Activity Summary

IC50 13 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.26 7.9062 5.5 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 = 5.5 nM 8.26 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 5.5 nM 8.26 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 5.5 nM 8.26 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 5.5 nM 8.26 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 5.5 nM 8.26 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 10.4 nM 7.98 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 10.4 nM 7.98 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 10.4 nM 7.98 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 10.4 nM 7.98 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 41.0 nM 7.39 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 41.0 nM 7.39 RET G810R Mutant Assay: The potency of a compound inhibiting G81 OR mutant RET k... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 41.0 nM 7.39 RET G810R Mutant Assay: The potency of a compound inhibiting G81 OR mutant RET k... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 41.0 nM 7.39 Enzyme Assay: RET G810R: The potency of a compound inhibiting G810R mutant RET k... -

Data from ChEMBL 36 via Core Engine