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Compound Detail

CHEMBL4125686

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O=C(O)c1ccc(-c2c[nH]c3ncccc23)cc1C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4125686
Phase Preclinical
Structure Type MOL
InChI Key QLMHELCDKYDUPA-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
4.59
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O2
MW 306.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.24

Activity Summary

IC50 5 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase kinase 2
CHEMBL5284
 IC50 7.58 6.78 26.0 3
Calcium/calmodulin-dependent protein kinase kinase 1
CHEMBL5256
 IC50 6.71 6.71 195.0 1
Calcium/calmodulin-dependent protein kinase kinase 2
CHEMBL4295888
 IC50 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium/calmodulin-dependent protein kinase kinase 2 IC50 = 26.0 nM 7.58 Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual act... 34264658
Calcium/calmodulin-dependent protein kinase kinase 2 IC50 = 31.62 nM 7.5 Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLA... 29653895
Calcium/calmodulin-dependent protein kinase kinase 1 IC50 = 195.0 nM 6.71 Inhibition of human CAMKK1 using CAMKKtide as substrate assessed as residual act... 34264658
Calcium/calmodulin-dependent protein kinase kinase 2 IC50 = 3981.07 nM 5.4 Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosph... 29653895
Calcium/calmodulin-dependent protein kinase kinase 2 IC50 = 5500.0 nM 5.26 Inhibition of CAMKK2 in human LNCaP C4-2 cells assessed as reduction AMPK phosph... 34264658

Literature References

PubMed DOI Target Context # Activities
34264658 10.1021/acs.jmedchem.0c02274 Calcium/calmodulin-dependent protein kinase kinase 2 8
29653895 10.1016/j.bmcl.2018.03.034 Calcium/calmodulin-dependent protein kinase kinase 2 2
34264658 10.1021/acs.jmedchem.0c02274 Calcium/calmodulin-dependent protein kinase kinase 1 2
29653895 10.1016/j.bmcl.2018.03.034 No relevant target 1
34264658 10.1021/acs.jmedchem.0c02274 Cyclin-dependent kinase 8 1
34264658 10.1021/acs.jmedchem.0c02274 Serine/threonine-protein kinase Sgk1 1
34264658 10.1021/acs.jmedchem.0c02274 Tyrosine-protein kinase JAK3 1
34264658 10.1021/acs.jmedchem.0c02274 Mitogen-activated protein kinase kinase kinase 19 1
34264658 10.1021/acs.jmedchem.0c02274 Cyclin-dependent kinase 19 1
34264658 10.1021/acs.jmedchem.0c02274 Peripheral plasma membrane protein CASK 1
34264658 10.1021/acs.jmedchem.0c02274 Mitogen-activated protein kinase 15 1
34264658 10.1021/acs.jmedchem.0c02274 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
34264658 10.1021/acs.jmedchem.0c02274 Ephrin type-B receptor 6 1
34264658 10.1021/acs.jmedchem.0c02274 Serine/threonine-protein kinase Sgk3 1

Data from ChEMBL 36 via Core Engine