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Compound Detail

CHEMBL1644642

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O=c1n(Cc2ccncc2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1644642
Phase Preclinical
Structure Type MOL
InChI Key IOZQORJWOUBHKH-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
5.44
ALogP
7
HBA
1
HBD
77.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N6O
MW 476.58
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 7.54
EC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 7.54 7.54 29.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 7.01 7.01 97.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.16 6.16 700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 29.0 nM 7.54 Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay 21112785
Mitogen-activated protein kinase 9 IC50 = 97.0 nM 7.01 Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay 21112785
Mitogen-activated protein kinase 8 IC50 = 700.0 nM 6.16 Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay 21112785
NON-PROTEIN TARGET EC50 = 12000.0 nM 4.92 Neuroprotective activity in human cortical neurons assessed as inhibition of amy... 21112785

Literature References

PubMed DOI Target Context # Activities
21112785 10.1016/j.bmcl.2010.11.010 Mitogen-activated protein kinase 10 2
21112785 10.1016/j.bmcl.2010.11.010 ADMET 2
21112785 10.1016/j.bmcl.2010.11.010 Mitogen-activated protein kinase 1 2
21112785 10.1016/j.bmcl.2010.11.010 PI3-kinase p110-alpha/p85-alpha 1
21112785 10.1016/j.bmcl.2010.11.010 Glycogen synthase kinase-3 beta 1
21112785 10.1016/j.bmcl.2010.11.010 Tyrosine-protein kinase Lck 1
21112785 10.1016/j.bmcl.2010.11.010 Macrophage colony-stimulating factor 1 receptor 1
21112785 10.1016/j.bmcl.2010.11.010 Cyclin-dependent kinase 1/cyclin B 1
21112785 10.1016/j.bmcl.2010.11.010 Tyrosine-protein kinase SYK 1
21112785 10.1016/j.bmcl.2010.11.010 Rho-associated protein kinase 2 1
21112785 10.1016/j.bmcl.2010.11.010 Protein-tyrosine kinase 2-beta 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 Platelet-derived growth factor receptor alpha 1
21112785 10.1016/j.bmcl.2010.11.010 Serine/threonine-protein kinase 3 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 Dual specificity protein kinase CLK1 1
21112785 10.1016/j.bmcl.2010.11.010 Cyclin-dependent kinase 2/cyclin A 1
21112785 10.1016/j.bmcl.2010.11.010 Liver microsomes 1
21112785 10.1016/j.bmcl.2010.11.010 Serine/threonine-protein kinase PLK1 1
21112785 10.1016/j.bmcl.2010.11.010 Insulin receptor 1

Data from ChEMBL 36 via Core Engine