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Compound Detail

CHEMBL189657

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CCn1c(-c2nonc2N)nc2cnccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189657
Phase Preclinical
Structure Type MOL
InChI Key UGHABJRZQKZAHP-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

230.2
MW (Da)
1.08
ALogP
7
HBA
1
HBD
95.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H10N6O
MW 230.23
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.77

Activity Summary

IC50 14 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
 IC50 8.52 8.52 3.0 3
Rho-associated protein kinase 1
CHEMBL3231
 IC50 7.89 7.8333 13.0 3
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 7.62 7.62 24.0 1
Unchecked
CHEMBL612545
 IC50 7.48 7.32 33.0 2
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 IC50 7.16 7.16 70.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.96 6.96 110.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.77 6.77 169.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-5 IC50 = 3.0 nM 8.52 Inhibitory concentration exhibited towards MSK-1 15950465
Ribosomal protein S6 kinase alpha-5 IC50 = 3.0 nM 8.52 Inhibitory concentration against MSK-1 15955699
Ribosomal protein S6 kinase alpha-5 IC50 = 3.0 nM 8.52 Inhibition of MSK-1 (unknown origin) 33569941
Rho-associated protein kinase 1 IC50 = 13.0 nM 7.89 Inhibitory concentration against selected kinase ROCK1 15955699
Rho-associated protein kinase 1 IC50 = 13.0 nM 7.89 Inhibition of ROCK1 (unknown origin) 33569941
Rho-associated protein kinase 1 IC50 = 19.0 nM 7.72 Inhibition of human ROCK1 in Sf9 cells 17201404
Ribosomal protein S6 kinase alpha-1 IC50 = 24.0 nM 7.62 Inhibition of RSK1 (unknown origin) 33569941
Unchecked IC50 = 33.0 nM 7.48 Inhibition of GSK3 (unknown origin) 33569941
Ribosomal protein S6 kinase beta-1 IC50 = 70.0 nM 7.16 Inhibitory concentration against selected kinase p70S6K 15955699
Unchecked IC50 = 70.0 nM 7.16 Inhibition of p70S6K (unknown origin) 33569941
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 110.0 nM 6.96 Inhibitory concentration against selected kinase DYRK1-alpha 15955699
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 110.0 nM 6.96 Inhibition of DYRK1A (unknown origin) 33569941
Cyclin-dependent kinase 2 IC50 = 169.0 nM 6.77 Inhibitory concentration against selected kinase CDK2 15955699
Cyclin-dependent kinase 2 IC50 = 169.0 nM 6.77 Inhibition of CDK2 (unknown origin) 33569941

Literature References

PubMed DOI Target Context # Activities
17201404 10.1021/jm060873p Unchecked 5
15955699 10.1016/j.bmcl.2005.05.020 Ribosomal protein S6 kinase alpha-5 2
15955699 10.1016/j.bmcl.2005.05.020 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
15955699 10.1016/j.bmcl.2005.05.020 Cyclin-dependent kinase 2 2
33569941 10.1021/acs.jmedchem.0c01901 Unchecked 2
15955699 10.1016/j.bmcl.2005.05.020 Rho-associated protein kinase 1 2
15955699 10.1016/j.bmcl.2005.05.020 Unchecked 2
15955699 10.1016/j.bmcl.2005.05.020 Ribosomal protein S6 kinase beta-1 2
15955699 10.1016/j.bmcl.2005.05.020 Dual specificity mitogen-activated protein kinase kinase 1 1
15955699 10.1016/j.bmcl.2005.05.020 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
15955699 10.1016/j.bmcl.2005.05.020 cAMP-dependent protein kinase (PKA) 1
15955699 10.1016/j.bmcl.2005.05.020 MAP kinase-activated protein kinase 2 1
15955699 10.1016/j.bmcl.2005.05.020 Protein kinase C alpha type 1
15955699 10.1016/j.bmcl.2005.05.020 Ribosomal protein S6 kinase alpha-1 1
15955699 10.1016/j.bmcl.2005.05.020 Mitogen-activated protein kinase 14 1
33569941 10.1021/acs.jmedchem.0c01901 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
15955699 10.1016/j.bmcl.2005.05.020 Mitogen-activated protein kinase 13 1
15955699 10.1016/j.bmcl.2005.05.020 Mitogen-activated protein kinase 1 1
15955699 10.1016/j.bmcl.2005.05.020 Tyrosine-protein kinase Lck 1
15955699 10.1016/j.bmcl.2005.05.020 Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine