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Compound Detail

CHEMBL3286808

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COc1ccc(F)cc1[C@@H](C)Oc1cc(-c2cnnn2C)cnc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3286808
Phase Preclinical
Structure Type MOL
InChI Key GXUFIECYEKHMLD-SNVBAGLBSA-N
1
Targets
6
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
2.75
ALogP
7
HBA
1
HBD
88.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18FN5O2
MW 343.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.07

Activity Summary

Ki 4 meas. best 8.4
IC50 2 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 Ki 8.4 7.91 4.0 4
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.02 6.26 95.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 25.0 mL.min-1.kg-1 Homo sapiens
CL 25.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor Ki = 4.0 nM 8.4 Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to... 24819116
ALK tyrosine kinase receptor Ki = 4.0 nM 8.4 Binding affinity to ALK (unknown origin) assessed as inhibition of constant 38389874
ALK tyrosine kinase receptor Ki = 38.0 nM 7.42 Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 109... 24819116
ALK tyrosine kinase receptor Ki = 38.0 nM 7.42 Binding affinity to ALK L1196M mutant (unknown origin) assessed as inhibition co... 38389874
ALK tyrosine kinase receptor IC50 = 95.0 nM 7.02 Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells as... 24819116
ALK tyrosine kinase receptor IC50 = 3200.0 nM 5.5 Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cell... 24819116

Literature References

PubMed DOI Target Context # Activities
24819116 10.1021/jm500261q ALK tyrosine kinase receptor 4
38389874 10.1039/d3md00457k ALK tyrosine kinase receptor 2
24819116 10.1021/jm500261q No relevant target 1
24819116 10.1021/jm500261q Liver microsome 1
24819116 10.1021/jm500261q MDCK 1
38389874 10.1039/d3md00457k No relevant target 1
38389874 10.1039/d3md00457k ADMET 1

Data from ChEMBL 36 via Core Engine