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Compound Detail

CHEMBL3687224

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CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3687224
Phase Preclinical
Structure Type MOL
InChI Key MNNPPIPLWRXJDO-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
2.79
ALogP
8
HBA
3
HBD
108.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H35N7O2
MW 453.59
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.07

Activity Summary

IC50 7 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 9.39 9.39 0.4 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.28 9.28 0.5 2
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.54 8.54 2.9 1
EML4-ALK
CHEMBL3883330
 IC50 8.35 8.1 4.5 2
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.35 8.35 4.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS IC50 = 0.41 nM 9.39 Inhibition Assay: A partial protein of only a kinase domain of ROS protein was p... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.52 nM 9.28 Inhibition Assay: A partial protein of only a kinase domain of FLT3 protein was ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.52 nM 9.28 Inhibition Assay: A partial protein of only a kinase domain of FLT3 protein was ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 2.9 nM 8.54 Inhibition Assay: A partial protein of only a kinase domain of RET protein was p... -
ALK tyrosine kinase receptor IC50 = 4.5 nM 8.35 Inhibition Assay: A recombinant retrovirus was created from expression plasmid F... -
EML4-ALK IC50 = 4.5 nM 8.35 Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... -
EML4-ALK IC50 = 14.0 nM 7.85 Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... -

Data from ChEMBL 36 via Core Engine