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Compound Detail

CHEMBL5438242

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C[C@@H]1Oc2cc(cnc2N)-c2c(C#N)nn(C)c2CCCOc2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438242
Phase Preclinical
Structure Type MOL
InChI Key YKMRDBPMPYXBOZ-LBPRGKRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
3.54
ALogP
7
HBA
1
HBD
99.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20FN5O2
MW 393.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.92

Activity Summary

Ki 1 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 Ki 9.21 9.21 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor Ki = 0.62 nM 9.21 Binding affinity to ALK L1196M mutant (unknown origin) assessed as inhibition co... 38389874

Literature References

PubMed DOI Target Context # Activities
38389874 10.1039/d3md00457k ALK tyrosine kinase receptor 2
38389874 10.1039/d3md00457k No relevant target 1

Data from ChEMBL 36 via Core Engine