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Compound Detail

CHEMBL6049914

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CC(C)(C)n1nc(C(=O)Nc2cc(C(F)(F)F)[nH]n2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6049914
Phase Preclinical
Structure Type MOL
InChI Key AUHQDJKUSKRBFM-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.3
MW (Da)
2.16
ALogP
7
HBA
3
HBD
127.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15F3N8O
MW 368.32
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.51

Activity Summary

IC50 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.0 9.0 1.0 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.44 7.44 36.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.49 5.49 3210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.0 nM 9.0 Measurement of RET Inhibitory Activity: To measure the inhibitory activity, firs... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.0 nM 9.0 Inhibitory Activity Assay: To measure the inhibitory activity, first, the compou... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.0 nM 9.0 Inhibitory Activity Assay: To measure the inhibitory activity, first, the compou... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.0 nM 9.0 Measurement of RET Inhibitory Activity (In Vitro): Regarding the conditions for ... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 36.0 nM 7.44 SRC Inhibitory Activity Measurement: Regarding the conditions for measurement of... -
Tyrosine-protein kinase Lck IC50 = 3210.0 nM 5.49 LCK Inhibitory Activity Measurement: Regarding the conditions for measurement of... -

Data from ChEMBL 36 via Core Engine