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Compound Detail

CHEMBL5838231

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COCc1ccc(NC(=O)c2c(C#CC(C)O)n(C3(C)CC3)c3ncnc(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5838231
Phase Preclinical
Structure Type MOL
InChI Key ODCGRCORNYBTKK-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.65
ALogP
7
HBA
3
HBD
115.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O3
MW 419.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.29

Activity Summary

IC50 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.4 8.7757 0.4 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.4 nM 8.85 Inhibitory Activity Against Resistance Mutation of RET (In Vitro): Regarding the... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.4 nM 8.85 Measurement of Inhibitory Activity Against RET (V804L, V804M): Regarding the con... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 3.7 nM 8.43 Measurement of Inhibitory Activity Against RET (V804M): RET (V804M) (i.e., RET w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 3.7 nM 8.43 Measurement of Inhibitory Activity Against RET (V804L, V804M): Regarding the con... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 8.6 nM 8.07 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -

Data from ChEMBL 36 via Core Engine