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Compound Detail

CHEMBL493657

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O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCOCCO)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493657
Phase Preclinical
Structure Type MOL
InChI Key WFQCEVIDLOLEDG-UOLJZGQOSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

556.5
MW (Da)
2.59
ALogP
8
HBA
3
HBD
98.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30BrN5O4
MW 556.46
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.29

Activity Summary

IC50 9 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 9.08 9.08 0.8 1
Unchecked
CHEMBL612545
 IC50 7.85 7.18 14.0 2
Aurora kinase A
CHEMBL4722
 IC50 7.83 7.83 14.9 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 7.47 6.38 34.1 2
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.05 6.05 900.0 1
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 5.54 5.54 2900.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.03 4.03 94400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 0.83 nM 9.08 Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [... 27726390
Unchecked IC50 = 14.0 nM 7.85 Inhibition of pig GSK3alpha/beta 18816110
Aurora kinase A IC50 = 14.9 nM 7.83 Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence o... 27726390
Tyrosine-protein kinase ABL1 IC50 = 34.1 nM 7.47 Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [3... 27726390
Unchecked IC50 = 310.0 nM 6.51 Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli 18816110
Cyclin-dependent kinase 1/cyclin B1 IC50 = 900.0 nM 6.05 Inhibition of CDK1/cyclin B 18816110
Glycogen synthase kinase-3 IC50 = 2900.0 nM 5.54 Inhibition of GSK3-mediated beta-casein phosphorylation in human SH-SY5Y cells i... 18816110
Tyrosine-protein kinase ABL1 IC50 = 5160.0 nM 5.29 Inhibition of recombinant ABL1 T315I mutant (unknown origin) after 120 mins in p... 27726390
SH-SY5Y IC50 = 94400.0 nM 4.03 Cytotoxicity against human SH-SY5Y cells after 48 hrs by MTS reduction assay 18816110

Literature References

PubMed DOI Target Context # Activities
27726390 10.1021/acs.jnatprod.6b00285 KCL-22 4
18816110 10.1021/jm800648y Unchecked 2
27726390 10.1021/acs.jnatprod.6b00285 Tyrosine-protein kinase ABL1 2
18816110 10.1021/jm800648y Cyclin-dependent kinase 1/cyclin B1 1
18816110 10.1021/jm800648y SH-SY5Y 1
18816110 10.1021/jm800648y Rat1 1
18816110 10.1021/jm800648y Glycogen synthase kinase-3 1
27726390 10.1021/acs.jnatprod.6b00285 Aurora kinase A 1
27726390 10.1021/acs.jnatprod.6b00285 Proto-oncogene tyrosine-protein kinase Src 1
27726390 10.1021/acs.jnatprod.6b00285 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine