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Compound Detail

CHEMBL5991919

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COCc1ccc(NC(=O)c2c(OC[C@H]3CCCO3)n(C3(C)CC3)c3ncnc(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5991919
Phase Preclinical
Structure Type MOL
InChI Key ZOFYNKHSCZTTIE-QGZVFWFLSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
3.48
ALogP
8
HBA
2
HBD
113.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N5O4
MW 451.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.61

Activity Summary

IC50 6 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 9.08 0.4 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 = 0.4 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 = 0.6 nM 9.22 Measurement of Inhibitory Activity Against RET (V804L, V804M): Regarding the con... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.6 nM 9.22 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 2.4 nM 8.62 Measurement of Inhibitory Activity Against RET (V804L, V804M): Regarding the con... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 2.4 nM 8.62 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -

Data from ChEMBL 36 via Core Engine