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Compound Detail

CHEMBL562104

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CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562104
Phase Preclinical
Structure Type MOL
InChI Key UOZGSFYRTXKQQR-UHFFFAOYSA-N
10
Targets
15
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.08
ALogP
6
HBA
2
HBD
84.7
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 C18H18N6O
MW 334.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.23

Activity Summary

IC50 15 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.72 7.72 19.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.72 7.72 19.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.43 7.43 37.0 1
CDK4/Cyclin D3
CHEMBL3038472
 IC50 6.8 6.8 160.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.51 6.51 312.0 3
CDK6/cyclin D3
CHEMBL2111448
 IC50 5.99 5.99 1020.0 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 5.66 5.66 2170.0 1
A2780
CHEMBL614004
 IC50 5.58 5.58 2630.0 2
MCF7
CHEMBL387
 IC50 5.51 5.51 3100.0 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 5.38 5.38 4215.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 19.0 nM 7.72 Inhibition of CDK2/Cyclin A 19603809
Cyclin-dependent kinase 2/cyclin A IC50 = 19.0 nM 7.72 Inhibition of CDK2/Cyclin A assessed as [33P]gamma-ATP incorporation into substr... 20397705
Cyclin-dependent kinase 2/cyclin A IC50 = 19.0 nM 7.72 Inhibition of CDK2/Cyclin A assessed as [33P]-gamma-ATP incorporation into subst... 21723120
CDK2/Cyclin A2 IC50 = 37.0 nM 7.43 Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as subst... 30165341
CDK4/Cyclin D3 IC50 = 160.0 nM 6.8 Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... 30165341
Aurora kinase A IC50 = 312.0 nM 6.51 Inhibition of Aurora A 19603809
Aurora kinase A IC50 = 312.0 nM 6.51 Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate a... 20397705
Aurora kinase A IC50 = 312.0 nM 6.51 Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by ... 21723120
CDK6/cyclin D3 IC50 = 1020.0 nM 5.99 Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... 30165341
Dual specificity protein kinase TTK IC50 = 2170.0 nM 5.66 Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-... 21723120
A2780 IC50 = 2630.0 nM 5.58 Antiproliferative activity against human A2780 cells after 72 hrs by cell Titer_... 19603809
A2780 IC50 = 2630.0 nM 5.58 Antiproliferative activity against human A2780 cells assessed as intracellular A... 20397705
MCF7 IC50 = 3100.0 nM 5.51 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30165341
Serine/threonine-protein kinase PLK1 IC50 = 4215.0 nM 5.38 Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamm... 20397705
Serine/threonine-protein kinase PLK1 IC50 = 4215.0 nM 5.38 Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by g... 21723120

Literature References

PubMed DOI Target Context # Activities
30165341 10.1016/j.ejmech.2018.08.043 Unchecked 2
21723120 10.1016/j.bmcl.2011.05.122 Dual specificity protein kinase TTK 1
30165341 10.1016/j.ejmech.2018.08.043 MCF7 1
30165341 10.1016/j.ejmech.2018.08.043 CDK6/cyclin D3 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 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
19603809 10.1021/jm9006559 Cyclin-dependent kinase 2 1
20397705 10.1021/jm901713n Serine/threonine-protein kinase PLK1 1
20397705 10.1021/jm901713n A2780 1
20397705 10.1021/jm901713n Aurora kinase A 1
20397705 10.1021/jm901713n Cyclin-dependent kinase 2/cyclin A 1
19603809 10.1021/jm9006559 No relevant target 1
19603809 10.1021/jm9006559 A2780 1
19603809 10.1021/jm9006559 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine