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Compound Detail

CHEMBL1644615

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O=c1n(Cc2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1644615
Phase Preclinical
Structure Type MOL
InChI Key OHUXKIXTONEVBL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.28
ALogP
8
HBA
1
HBD
86.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N6O2
MW 478.56
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.42

Activity Summary

IC50 3 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 7.27 7.27 54.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 7.03 7.03 93.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.0 6.0 990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 54.0 nM 7.27 Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay 21112785
Mitogen-activated protein kinase 9 IC50 = 93.0 nM 7.03 Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay 21112785
Mitogen-activated protein kinase 8 IC50 = 990.0 nM 6.0 Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay 21112785

Literature References

PubMed DOI Target Context # Activities
21112785 10.1016/j.bmcl.2010.11.010 ADMET 3
21112785 10.1016/j.bmcl.2010.11.010 Mitogen-activated protein kinase 10 2
21112785 10.1016/j.bmcl.2010.11.010 Mitogen-activated protein kinase 1 2
21112785 10.1016/j.bmcl.2010.11.010 Serine/threonine-protein kinase PLK3 1
21112785 10.1016/j.bmcl.2010.11.010 Tyrosine-protein kinase ABL1 1
21112785 10.1016/j.bmcl.2010.11.010 Serine/threonine-protein kinase PLK1 1
21112785 10.1016/j.bmcl.2010.11.010 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
21112785 10.1016/j.bmcl.2010.11.010 Protein kinase C beta type 1
21112785 10.1016/j.bmcl.2010.11.010 Leucine-rich repeat serine/threonine-protein kinase 2 1
21112785 10.1016/j.bmcl.2010.11.010 Insulin receptor 1
21112785 10.1016/j.bmcl.2010.11.010 Glycogen synthase kinase-3 beta 1
21112785 10.1016/j.bmcl.2010.11.010 Rho-associated protein kinase 2 1
21112785 10.1016/j.bmcl.2010.11.010 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
21112785 10.1016/j.bmcl.2010.11.010 Serine/threonine-protein kinase PLK2 1
21112785 10.1016/j.bmcl.2010.11.010 Macrophage colony-stimulating factor 1 receptor 1
21112785 10.1016/j.bmcl.2010.11.010 cAMP-dependent protein kinase catalytic subunit alpha 1
21112785 10.1016/j.bmcl.2010.11.010 Dual specificity protein kinase CLK1 1
21112785 10.1016/j.bmcl.2010.11.010 Cyclin-dependent kinase 1/cyclin B 1
21112785 10.1016/j.bmcl.2010.11.010 Aurora kinase A 1
21112785 10.1016/j.bmcl.2010.11.010 Tyrosine-protein kinase SYK 1

Data from ChEMBL 36 via Core Engine