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Compound Detail

CHEMBL358057

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CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCC5)c4n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358057
Phase Preclinical
Structure Type MOL
InChI Key FUBDWXAVMGEMPP-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.40
ALogP
7
HBA
1
HBD
66.3
PSA (Ų)
0.72
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 C23H28N6O
MW 404.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.30

Activity Summary

IC50 9 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D
CHEMBL2095942
 IC50 8.15 8.1 7.0 2
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.85 7.85 14.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.41 7.41 38.9 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 7.41 7.41 39.0 1
Serine/threonine-protein kinase N1
CHEMBL3384
 IC50 6.32 6.32 483.0 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
 IC50 6.32 6.32 483.0 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
 IC50 6.24 6.24 580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D IC50 = 7.0 nM 8.15 Inhibition of [32P]ATP binding to Cyclin dependant kinase 4-cyclin D 15801830
Cyclin-dependent kinase 4/cyclin D IC50 = 9.0 nM 8.05 Inhibition of Cyclin-dependent kinase 4-cyclin D 11101352
Cyclin-dependent kinase 2/cyclin A IC50 = 14.0 nM 7.85 Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A 15801830
Cyclin-dependent kinase 2/cyclin E IC50 = 39.0 nM 7.41 Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E 15801830
Cyclin-dependent kinase 2/cyclin E1 IC50 = 38.9 nM 7.41 Inhibition of CDK2/Cyclin E (unknown origin) 26741853
Serine/threonine-protein kinase PAK 1 IC50 = 483.0 nM 6.32 Inhibition of TEV protease fused 6His-tagged PAK1 KD (249 to 545 residues) (unkn... 23960073
Serine/threonine-protein kinase N1 IC50 = 483.0 nM 6.32 Inhibition of PAK1 (unknown origin) in presence of ATP by Z-LYTE enzymatic kinas... 25415869
Serine/threonine-protein kinase PAK 4 IC50 = 580.0 nM 6.24 Inhibition of PAK4 (unknown origin) by Z-LYTE biochemical assay 23960073
Serine/threonine-protein kinase PAK 4 IC50 = 580.0 nM 6.24 Inhibition of PAK4 (unknown origin) in presence of ATP by Z-LYTE enzymatic kinas... 25415869

Literature References

PubMed DOI Target Context # Activities
11101352 10.1021/jm000271k Cyclin-dependent kinase 4/cyclin D 1
15801830 10.1021/jm049355+ Cyclin-dependent kinase 4/cyclin D 1
15801830 10.1021/jm049355+ Cyclin-dependent kinase 1/cyclin B 1
15801830 10.1021/jm049355+ Cyclin-dependent kinase 2/cyclin A 1
15801830 10.1021/jm049355+ Cyclin-dependent kinase 2/cyclin E 1
18468903 10.1016/j.bmc.2008.04.048 Unchecked 1
26741853 10.1016/j.ejmech.2015.12.023 Cyclin-dependent kinase 2/cyclin E1 1
23960073 10.1074/jbc.m113.510933 Serine/threonine-protein kinase PAK 1 1
23960073 10.1074/jbc.m113.510933 Serine/threonine-protein kinase PAK 4 1
25415869 10.1021/jm501613q Serine/threonine-protein kinase N1 1
25415869 10.1021/jm501613q Serine/threonine-protein kinase PAK 4 1

Data from ChEMBL 36 via Core Engine