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Compound Detail

CHEMBL1802728

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CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802728
Phase Preclinical
Structure Type MOL
InChI Key XHEQSRJCJTWWAH-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
4.54
ALogP
6
HBA
2
HBD
96.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N6O2
MW 422.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.24

Activity Summary

IC50 11 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase B
CHEMBL2185
 IC50 7.46 7.46 35.0 1
Aurora kinase A
CHEMBL4722
 IC50 7.17 7.17 67.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.4 6.4 400.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.03 6.03 940.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.96 5.96 1100.0 1
Interferon-induced, double-stranded RNA-activated protein kinase
CHEMBL5785
 IC50 5.7 5.7 2000.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 5.64 5.64 2300.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.29 5.29 5100.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.24 5.24 5800.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase B IC50 = 35.0 nM 7.46 Inhibition of GST-tagged AURORA B (unknown origin) expressed in baculovirus infe... 30234987
Aurora kinase A IC50 = 67.0 nM 7.17 Inhibition of GST-tagged AURORA A (unknown origin) expressed in baculovirus infe... 30234987
Cyclin-dependent kinase 2 IC50 = 400.0 nM 6.4 Inhibition of CDK2 (unknown origin) 30234987
Cyclin-dependent kinase 4/cyclin D1 IC50 = 940.0 nM 6.03 Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculoviru... 30234987
Cyclin-dependent kinase 2/cyclin E1 IC50 = 1100.0 nM 5.96 Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus... 30234987
Interferon-induced, double-stranded RNA-activated protein kinase IC50 = 2000.0 nM 5.7 Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10... 21632247
CDK7/Cyclin H/MNAT1 IC50 = 2300.0 nM 5.64 Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculov... 30234987
CDK9/cyclin T1 IC50 = 5100.0 nM 5.29 Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus... 30234987
Cyclin-dependent kinase 1/cyclin B1 IC50 = 5800.0 nM 5.24 Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculoviru... 30234987
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 8800.0 nM 5.06 Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infe... 30234987

Literature References

PubMed DOI Target Context # Activities
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
31909200 10.1038/s42003-019-0723-9 Retinoblastoma-associated protein 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Calcium/calmodulin-dependent protein kinase type 1D 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase ABL2 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase Fyn 2
23398362 10.1042/bj20121418 Inhibitor of nuclear factor kappa-B kinase subunit alpha 2
23398362 10.1042/bj20121418 Mitogen-activated protein kinase 10 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek6 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2
23398362 10.1042/bj20121418 Aurora kinase A 2

Data from ChEMBL 36 via Core Engine