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Compound Detail

CHEMBL3687223

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COc1cc(Nc2nc(NC3CCOCC3)c(C(C)C)nc2C(N)=O)ccc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3687223
Phase Preclinical
Structure Type MOL
InChI Key XNHPFRKBDONKHT-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
2.79
ALogP
9
HBA
3
HBD
117.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H37N7O3
MW 483.62
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.06

Activity Summary

IC50 7 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 9.54 9.54 0.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.31 9.31 0.5 2
EML4-ALK
CHEMBL3883330
 IC50 8.85 8.59 1.4 2
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.85 8.85 1.4 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.44 8.44 3.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS IC50 = 0.29 nM 9.54 Inhibition Assay: A partial protein of only a kinase domain of ROS protein was p... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.49 nM 9.31 Inhibition Assay: A partial protein of only a kinase domain of FLT3 protein was ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.49 nM 9.31 Inhibition Assay: A partial protein of only a kinase domain of FLT3 protein was ... -
ALK tyrosine kinase receptor IC50 = 1.4 nM 8.85 Inhibition Assay: A recombinant retrovirus was created from expression plasmid F... -
EML4-ALK IC50 = 1.4 nM 8.85 Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 3.6 nM 8.44 Inhibition Assay: A partial protein of only a kinase domain of RET protein was p... -
EML4-ALK IC50 = 4.7 nM 8.33 Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... -

Data from ChEMBL 36 via Core Engine