Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL80713

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL80713
Phase Preclinical
Structure Type MOL
InChI Key NQVIIUBWMBHLOZ-UHFFFAOYSA-N
12
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
1.82
ALogP
9
HBA
3
HBD
108.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N6O3
MW 400.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.88

Activity Summary

IC50 17 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.75 6.75 176.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.66 6.66 220.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.64 6.64 230.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.38 6.38 419.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 6.38 6.38 420.0 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 IC50 6.3 5.9933 500.0 3
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 5.89 5.89 1290.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.64 5.64 2300.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.43 5.43 3700.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.1 5.1 7950.0 2
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 5.04 5.04 9200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 176.0 nM 6.75 Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus... 30234987
CDK2/Cyclin A2 IC50 = 220.0 nM 6.66 Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichi... 30234987
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 230.0 nM 6.64 Inhibition of his-tagged recombinant human PDE5A catalytic domain (E535 to Q860 ... 37918035
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 419.0 nM 6.38 Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infe... 30234987
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 420.0 nM 6.38 Inhibition of his-tagged recombinant human PDE4D catalytic domain (T86 to S413 r... 37918035
Cyclin-dependent kinase 2/cyclin E IC50 = 500.0 nM 6.3 Inhibitory concentration against cyclin dependent kinase-2 (CDK2)/Cyclin E -
Unchecked IC50 = 500.0 nM 6.3 Inhibition Cdk2/cyclin A 18077363
Unchecked IC50 = 500.0 nM 6.3 Inhibition of cdk2/cyclin E 18077363
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 1290.0 nM 5.89 Inhibition of his-tagged recombinant human PDE10A catalytic domain (S439 to A766... 37918035
CDK9/cyclin T1 IC50 = 2300.0 nM 5.64 Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus... 30234987
Cyclin-dependent kinase 1/cyclin B1 IC50 = 3700.0 nM 5.43 Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculoviru... 30234987
Unchecked IC50 = 4200.0 nM 5.38 Inhibition of Cdk1/cyclin B 18077363
SARS-CoV-2 IC50 = 7950.0 nM 5.1 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 7950.0 nM 5.1 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
CDK7/Cyclin H/MNAT1 IC50 = 9200.0 nM 5.04 Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculov... 30234987

Literature References

PubMed DOI Target Context # Activities
37918035 10.1016/j.ejmech.2023.115893 Unchecked 10
18077363 10.1073/pnas.0708800104 Unchecked 7
23398362 10.1042/bj20121418 Insulin receptor 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
9677190 10.1126/science.281.5376.533 MRC5 3
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Casein kinase I isoform gamma-3 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 Ephrin type-A receptor 4 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek6 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2

Data from ChEMBL 36 via Core Engine