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Compound Detail

CHEMBL1094135

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COc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094135
Phase Preclinical
Structure Type MOL
InChI Key XEMJTISGDXHELX-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
1.83
ALogP
7
HBA
2
HBD
108.0
PSA (Ų)
0.74
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 C18H18N6O2
MW 350.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.10

Activity Summary

IC50 10 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK3
CHEMBL4897
 IC50 7.89 7.89 13.0 1
Serine/threonine-protein kinase PLK2
CHEMBL5938
 IC50 7.62 7.62 24.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.39 7.22 41.0 2
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 7.38 7.38 42.0 2
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 7.18 7.18 66.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.22 6.22 607.0 2
A2780
CHEMBL614004
 IC50 6.03 6.03 940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PLK3 IC50 = 13.0 nM 7.89 Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after... 20397705
Serine/threonine-protein kinase PLK2 IC50 = 24.0 nM 7.62 Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after... 20397705
Cyclin-dependent kinase 2/cyclin A IC50 = 41.0 nM 7.39 Inhibition of CDK2/Cyclin A assessed as [33P]gamma-ATP incorporation into substr... 20397705
Serine/threonine-protein kinase PLK1 IC50 = 42.0 nM 7.38 Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamm... 20397705
Serine/threonine-protein kinase PLK1 IC50 = 42.0 nM 7.38 Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by g... 21723120
Dual specificity protein kinase TTK IC50 = 66.0 nM 7.18 Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-... 21723120
Cyclin-dependent kinase 2/cyclin A IC50 = 90.0 nM 7.05 Inhibition of CDK2/Cyclin A assessed as [33P]-gamma-ATP incorporation into subst... 21723120
Aurora kinase A IC50 = 607.0 nM 6.22 Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate a... 20397705
Aurora kinase A IC50 = 607.0 nM 6.22 Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by ... 21723120
A2780 IC50 = 940.0 nM 6.03 Antiproliferative activity against human A2780 cells assessed as intracellular A... 20397705

Literature References

PubMed DOI Target Context # Activities
20397705 10.1021/jm901713n Unchecked 2
20397705 10.1021/jm901713n Cyclin-dependent kinase 2/cyclin A 1
20397705 10.1021/jm901713n Serine/threonine-protein kinase PLK1 1
20397705 10.1021/jm901713n Aurora kinase A 1
20397705 10.1021/jm901713n A2780 1
20397705 10.1021/jm901713n Serine/threonine-protein kinase PLK2 1
20397705 10.1021/jm901713n Serine/threonine-protein kinase PLK3 1
20397705 10.1021/jm901713n No relevant target 1
21723120 10.1016/j.bmcl.2011.05.122 Dual specificity protein kinase TTK 1
21723120 10.1016/j.bmcl.2011.05.122 Aurora kinase A 1
21723120 10.1016/j.bmcl.2011.05.122 Cyclin-dependent kinase 2/cyclin A 1
21723120 10.1016/j.bmcl.2011.05.122 Serine/threonine-protein kinase PLK1 1

Data from ChEMBL 36 via Core Engine