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Compound Detail

CHEMBL1933142

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Cn1cc(NC(=O)c2ccc3cc4n(c3c2)C(C)(C)CNC4=O)nc1C(=O)NC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933142
Phase Preclinical
Structure Type MOL
InChI Key VMJFJZPFKKPMJU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
2.78
ALogP
6
HBA
3
HBD
110.0
PSA (Ų)
0.57
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 C24H28N6O3
MW 448.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-2
CHEMBL3906
 IC50 8.43 8.43 3.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-2 IC50 = 3.7 nM 8.43 Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to... -

Literature References

PubMed DOI Target Context # Activities
22056746 10.1016/j.bmcl.2011.10.029 MAP kinase-activated protein kinase 5 1
22056746 10.1016/j.bmcl.2011.10.029 Cyclin-dependent kinase 2/cyclin A 1
22056746 10.1016/j.bmcl.2011.10.029 Cyclin-dependent kinase 1/cyclin B1 1
22056746 10.1016/j.bmcl.2011.10.029 Aurora kinase B 1
22056746 10.1016/j.bmcl.2011.10.029 Aurora kinase A 1
22056746 10.1016/j.bmcl.2011.10.029 AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 1
22056746 10.1016/j.bmcl.2011.10.029 Proto-oncogene tyrosine-protein kinase receptor Ret 1
22056746 10.1016/j.bmcl.2011.10.029 Serine/threonine-protein kinase D1 1
22056746 10.1016/j.bmcl.2011.10.029 Platelet-derived growth factor receptor alpha 1
22056746 10.1016/j.bmcl.2011.10.029 High affinity nerve growth factor receptor 1
22056746 10.1016/j.bmcl.2011.10.029 Serine/threonine-protein kinase Chk2 1
22056746 10.1016/j.bmcl.2011.10.029 Mitogen-activated protein kinase kinase kinase kinase 4 1
22056746 10.1016/j.bmcl.2011.10.029 Mitogen-activated protein kinase kinase kinase kinase 2 1
22056746 10.1016/j.bmcl.2011.10.029 Dual specificity mitogen-activated protein kinase kinase 1 1
22056746 10.1016/j.bmcl.2011.10.029 Leucine-rich repeat serine/threonine-protein kinase 2 1
22056746 10.1016/j.bmcl.2011.10.029 Vascular endothelial growth factor receptor 2 1
22056746 10.1016/j.bmcl.2011.10.029 Fibroblast growth factor receptor 2 1
22056746 10.1016/j.bmcl.2011.10.029 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
22056746 10.1016/j.bmcl.2011.10.029 Dual specificity protein kinase CLK2 1
22056746 10.1016/j.bmcl.2011.10.029 Dual specificity protein kinase CLK1 1

Data from ChEMBL 36 via Core Engine