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Compound Detail

CHEMBL495306

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CN(CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1)CC(O)CO.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495306
Phase Preclinical
Structure Type MOL
InChI Key DJXBNIMDKDAPSR-UFJWZKLXSA-N
Parent Compound CHEMBL494867
Active Moiety CHEMBL494867
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

487.4
MW (Da)
2.24
ALogP
7
HBA
4
HBD
106.4
PSA (Ų)
0.27
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 C22H24BrClN4O4
MW 523.82
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.22

Activity Summary

IC50 7 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 9.21 9.21 0.6 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 7.99 7.35 10.2 2
Aurora kinase A
CHEMBL4722
 IC50 7.38 7.38 41.5 1
KCL-22
CHEMBL4296452
 IC50 6.38 6.355 420.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.23 6.23 589.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 0.61 nM 9.21 Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [... 27726390
Tyrosine-protein kinase ABL1 IC50 = 10.2 nM 7.99 Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [3... 27726390
Aurora kinase A IC50 = 41.5 nM 7.38 Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence o... 27726390
Tyrosine-protein kinase ABL1 IC50 = 194.0 nM 6.71 Inhibition of recombinant ABL1 T315I mutant (unknown origin) after 120 mins in p... 27726390
KCL-22 IC50 = 420.0 nM 6.38 Cytotoxicity against human KCL22 cells assessed as reduction in cell viability a... 27726390
KCL-22 IC50 = 470.0 nM 6.33 Cytotoxicity against human KCL22 cells harboring ABL1 T315I mutant assessed as r... 27726390
Tyrosine-protein kinase JAK2 IC50 = 589.0 nM 6.23 Inhibition of recombinant JAK2 (unknown origin) after 120 mins in presence of [3... 27726390

Literature References

PubMed DOI Target Context # Activities
27726390 10.1021/acs.jnatprod.6b00285 KCL-22 4
27726390 10.1021/acs.jnatprod.6b00285 Tyrosine-protein kinase ABL1 2
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