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Compound Detail

CHEMBL559845

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Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559845
Phase Preclinical
Structure Type MOL
InChI Key UTHWBIPHRYUJSU-UHFFFAOYSA-N
12
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
1.82
ALogP
6
HBA
2
HBD
98.7
PSA (Ų)
0.77
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 C17H16N6O
MW 320.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.17

Activity Summary

IC50 19 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 8.7 8.7 2.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 8.7 8.7 2.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 8.7 8.7 2.0 1
Serine/threonine-protein kinase PLK2
CHEMBL5938
 IC50 8.05 8.05 9.0 1
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.0 8.0 10.0 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
 IC50 7.85 7.85 14.0 1
Aurora kinase A
CHEMBL4722
 IC50 7.3 7.3 50.0 3
CDK6/cyclin D3
CHEMBL2111448
 IC50 7.24 7.24 58.0 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 7.17 7.17 68.0 2
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 6.3 6.3 500.0 1
A2780
CHEMBL614004
 IC50 6.3 6.3 500.0 4
MCF7
CHEMBL387
 IC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 2.0 nM 8.7 Inhibition of CDK2/Cyclin A assessed as [33P]gamma-ATP incorporation into substr... 20397705
Cyclin-dependent kinase 2/cyclin A IC50 = 2.0 nM 8.7 Inhibition of CDK2/Cyclin A assessed as [33P]-gamma-ATP incorporation into subst... 21723120
CDK2/Cyclin A2 IC50 = 2.0 nM 8.7 Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as subst... 30165341
Cyclin-dependent kinase 2 IC50 = 2.0 nM 8.7 Inhibition of CDK2/Cyclin A 19603809
Serine/threonine-protein kinase PLK2 IC50 = 9.0 nM 8.05 Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after... 20397705
CDK4/Cyclin D3 IC50 = 10.0 nM 8.0 Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... 30165341
Serine/threonine-protein kinase PLK3 IC50 = 14.0 nM 7.85 Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after... 20397705
Aurora kinase A IC50 = 50.0 nM 7.3 Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by ... 21723120
Aurora kinase A IC50 = 50.0 nM 7.3 Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate a... 20397705
Aurora kinase A IC50 = 50.0 nM 7.3 Inhibition of Aurora A 19603809
CDK6/cyclin D3 IC50 = 58.0 nM 7.24 Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... 30165341
Serine/threonine-protein kinase PLK1 IC50 = 68.0 nM 7.17 Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamm... 20397705
Serine/threonine-protein kinase PLK1 IC50 = 68.0 nM 7.17 Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by g... 21723120
A2780 IC50 = 500.0 nM 6.3 Antiproliferative activity against human A2780 cells after 72 hrs by cell Titer_... 19603809
A2780 IC50 = 500.0 nM 6.3 Antiproliferative activity against human A2780 cells assessed as intracellular A... 20397705
Dual specificity protein kinase TTK IC50 = 500.0 nM 6.3 Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-... 21723120
A2780 IC50 = 500.0 nM 6.3 Antiproliferative activity in human A2780 cells after 72 hrs by CellTiter-Glo as... 21723120
A2780 IC50 = 500.0 nM 6.3 Antiproliferative activity against human A2780 cells 31121430
MCF7 IC50 = 5800.0 nM 5.24 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30165341

Literature References

PubMed DOI Target Context # Activities
30165341 10.1016/j.ejmech.2018.08.043 Unchecked 2
20397705 10.1021/jm901713n Serine/threonine-protein kinase PLK3 1
31121430 10.1016/j.ejmech.2019.04.047 A2780 1
30165341 10.1016/j.ejmech.2018.08.043 CDK4/Cyclin D3 1
30165341 10.1016/j.ejmech.2018.08.043 CDK2/Cyclin A2 1
21723120 10.1016/j.bmcl.2011.05.122 A2780 1
21723120 10.1016/j.bmcl.2011.05.122 Serine/threonine-protein kinase PLK1 1
21723120 10.1016/j.bmcl.2011.05.122 Cyclin-dependent kinase 2/cyclin A 1
21723120 10.1016/j.bmcl.2011.05.122 Aurora kinase A 1
21723120 10.1016/j.bmcl.2011.05.122 Dual specificity protein kinase TTK 1
20397705 10.1021/jm901713n No relevant target 1
19603809 10.1021/jm9006559 Cyclin-dependent kinase 2 1
20397705 10.1021/jm901713n Serine/threonine-protein kinase PLK2 1
20397705 10.1021/jm901713n A2780 1
20397705 10.1021/jm901713n Serine/threonine-protein kinase PLK1 1
20397705 10.1021/jm901713n Aurora kinase A 1
20397705 10.1021/jm901713n Cyclin-dependent kinase 2/cyclin A 1
20397705 10.1021/jm901713n Caco-2 1
19603809 10.1021/jm9006559 No relevant target 1
19603809 10.1021/jm9006559 A2780 1

Data from ChEMBL 36 via Core Engine