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Compound Detail

CHEMBL5747869

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COCc1ccc(NC(=O)c2c(C#CC3CCC(=O)CC3)n(C3(C)CC3)c3ncnc(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5747869
Phase Preclinical
Structure Type MOL
InChI Key RTYSXQUDLHFCMZ-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.03
ALogP
7
HBA
2
HBD
112.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N5O3
MW 471.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.30

Activity Summary

IC50 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.7 9.3067 0.2 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.2 nM 9.7 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.2 nM 9.7 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.5 nM 9.3 Inhibitory Activity Against Resistance Mutation of RET (In Vitro): Regarding the... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.5 nM 9.3 Measurement of Inhibitory Activity Against RET (V804L, V804M): Regarding the con... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.2 nM 8.92 Measurement of Inhibitory Activity Against RET (V804M): RET (V804M) (i.e., RET w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.2 nM 8.92 Measurement of Inhibitory Activity Against RET (V804L, V804M): Regarding the con... -

Data from ChEMBL 36 via Core Engine