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Compound Detail

CHEMBL3809252

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COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3809252
Phase Preclinical
Structure Type MOL
InChI Key WSTCEYSBWKYEDE-UHFFFAOYSA-N
2
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
4.64
ALogP
8
HBA
2
HBD
89.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N7O
MW 417.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.40

Activity Summary

IC50 10 meas. best 8.1
Ki 4 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 9.36 9.33 0.4 2
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.1 7.5575 8.0 8
CDK2/Cyclin A2
CHEMBL3038469
 Ki 6.64 6.64 230.0 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.35 6.35 450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK Ki = 0.44 nM 9.36 Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... 30199249
Dual specificity protein kinase TTK Ki = 0.5 nM 9.3 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
Dual specificity protein kinase TTK IC50 = 8.0 nM 8.1 Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried ou... -
Dual specificity protein kinase TTK IC50 = 8.0 nM 8.1 Inhibition Kinase Assay: The enzyme reaction (total volume 10 μl) was carried ou... -
Dual specificity protein kinase TTK IC50 = 8.0 nM 8.1 Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μ... -
Dual specificity protein kinase TTK IC50 = 18.0 nM 7.75 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
Dual specificity protein kinase TTK IC50 = 44.0 nM 7.36 Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... 30199249
Dual specificity protein kinase TTK IC50 = 45.0 nM 7.35 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
Dual specificity protein kinase TTK IC50 = 140.0 nM 6.85 Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT... 27055065
Dual specificity protein kinase TTK IC50 = 140.0 nM 6.85 Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells afte... 30199249
CDK2/Cyclin A2 Ki = 230.0 nM 6.64 Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in... 27055065
CDK2/Cyclin A2 Ki = 230.0 nM 6.64 Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... 30199249
CDK2/Cyclin A2 IC50 = 450.0 nM 6.35 Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in... 27055065
CDK2/Cyclin A2 IC50 = 450.0 nM 6.35 Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... 30199249

Literature References

PubMed DOI Target Context # Activities
27055065 10.1021/acs.jmedchem.5b01811 Dual specificity protein kinase TTK 4
30199249 10.1021/acs.jmedchem.8b00690 Dual specificity protein kinase TTK 3
27055065 10.1021/acs.jmedchem.5b01811 CDK2/Cyclin A2 2
30199249 10.1021/acs.jmedchem.8b00690 CDK2/Cyclin A2 2
27055065 10.1021/acs.jmedchem.5b01811 Liver 1
27055065 10.1021/acs.jmedchem.5b01811 NON-PROTEIN TARGET 1
30199249 10.1021/acs.jmedchem.8b00690 No relevant target 1

Data from ChEMBL 36 via Core Engine