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Compound Detail

CHEMBL5829221

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CSCc1ccc(NC(=O)c2cn(C(C)(C)CF)c3ncnc(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5829221
Phase Preclinical
Structure Type MOL
InChI Key KMNAFVPDCVLQEX-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
3.83
ALogP
6
HBA
2
HBD
85.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22FN5OS
MW 387.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

IC50 9 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 9.07 0.4 9

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 = 0.4 nM 9.4 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.7 nM 9.15 Inhibitory Activity Against Resistance Mutation of RET (In Vitro): Regarding the... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.7 nM 9.15 Measurement of Inhibitory Activity Against RET (V804L, V804M): Regarding the con... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.7 nM 9.15 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 2.2 nM 8.66 Measurement of Inhibitory Activity Against RET (V804M): RET (V804M) (i.e., RET w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 2.2 nM 8.66 Measurement of Inhibitory Activity Against RET (V804L, V804M): Regarding the con... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 2.2 nM 8.66 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -

Data from ChEMBL 36 via Core Engine