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Compound Detail

CHEMBL1644620

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O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1644620
Phase Preclinical
Structure Type MOL
InChI Key LCBNUBGZQBBNPG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.37
ALogP
6
HBA
2
HBD
84.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N5O2
MW 387.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.19

Activity Summary

IC50 3 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 7.07 7.07 85.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 6.6 6.6 250.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 85.0 nM 7.07 Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay 21112785
Mitogen-activated protein kinase 9 IC50 = 250.0 nM 6.6 Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay 21112785
Mitogen-activated protein kinase 8 IC50 = 1800.0 nM 5.75 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 Receptor-interacting serine/threonine-protein kinase 2 1
21112785 10.1016/j.bmcl.2010.11.010 Mitogen-activated protein kinase 9 1
21112785 10.1016/j.bmcl.2010.11.010 Serine/threonine-protein kinase PLK3 1
21112785 10.1016/j.bmcl.2010.11.010 Proto-oncogene tyrosine-protein kinase receptor Ret 1
21112785 10.1016/j.bmcl.2010.11.010 Protein kinase C beta type 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 Rho-associated protein kinase 2 1
21112785 10.1016/j.bmcl.2010.11.010 Cyclin-dependent kinase 1/cyclin B 1
21112785 10.1016/j.bmcl.2010.11.010 Insulin receptor 1
21112785 10.1016/j.bmcl.2010.11.010 Platelet-derived growth factor receptor alpha 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 Tyrosine-protein kinase ABL1 1
21112785 10.1016/j.bmcl.2010.11.010 Serine/threonine-protein kinase MARK2 1
21112785 10.1016/j.bmcl.2010.11.010 Receptor tyrosine-protein kinase erbB-4 1
21112785 10.1016/j.bmcl.2010.11.010 RAC-alpha serine/threonine-protein kinase 1
21112785 10.1016/j.bmcl.2010.11.010 Protein-tyrosine kinase 2-beta 1

Data from ChEMBL 36 via Core Engine