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Compound Detail

CHEMBL4648967

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CC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4648967
Phase Preclinical
Structure Type MOL
InChI Key CZRHQTSOTFWKCN-KRWDZBQOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
3.84
ALogP
6
HBA
3
HBD
110.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H36N6O
MW 424.59
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase type 1D
CHEMBL5073
 IC50 6.4 6.385 399.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium/calmodulin-dependent protein kinase type 1D IC50 = 399.0 nM 6.4 Inhibition of human CAMK1D using KKALRRQETVDAL as substrate in presence of [gamm... 32433887
Calcium/calmodulin-dependent protein kinase type 1D IC50 = 429.0 nM 6.37 Biochemical CaMK1D Enzymatic Activity Assay: The following describes an ADP-Glo ... -

Literature References

PubMed DOI Target Context # Activities
32433887 10.1021/acs.jmedchem.9b01803 Calcium/calmodulin-dependent protein kinase type 1D 3
32433887 10.1021/acs.jmedchem.9b01803 Serine/threonine-protein kinase pim-1 2
32433887 10.1021/acs.jmedchem.9b01803 Casein kinase II subunit alpha 2
32433887 10.1021/acs.jmedchem.9b01803 Dual specificity mitogen-activated protein kinase kinase 5 2
32433887 10.1021/acs.jmedchem.9b01803 Mitogen-activated protein kinase kinase kinase 11 2
32433887 10.1021/acs.jmedchem.9b01803 Tyrosine-protein kinase SYK 2
32433887 10.1021/acs.jmedchem.9b01803 Death-associated protein kinase 1 2
32433887 10.1021/acs.jmedchem.9b01803 Calcium/calmodulin-dependent protein kinase type 1B 1
32433887 10.1021/acs.jmedchem.9b01803 Calcium/calmodulin-dependent protein kinase type 1 1

Data from ChEMBL 36 via Core Engine