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Compound Detail

CHEMBL3809219

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COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3809219
Phase Preclinical
Structure Type MOL
InChI Key XPELYRINMWSZIB-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.78
ALogP
8
HBA
1
HBD
81.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N7O
MW 401.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.56

Activity Summary

IC50 7 meas. best 8.1
Ki 2 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 8.48 8.48 3.3 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.1 7.4067 8.0 6
CDK2/Cyclin A2
CHEMBL3038469
 Ki 5.85 5.85 1420.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 5.55 5.55 2830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK Ki = 3.3 nM 8.48 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 = 10.0 nM 8.0 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
Dual specificity protein kinase TTK IC50 = 330.0 nM 6.48 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
CDK2/Cyclin A2 Ki = 1420.0 nM 5.85 Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in... 27055065
Dual specificity protein kinase TTK IC50 = 2200.0 nM 5.66 Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT... 27055065
CDK2/Cyclin A2 IC50 = 2830.0 nM 5.55 Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in... 27055065

Literature References

PubMed DOI Target Context # Activities
27055065 10.1021/acs.jmedchem.5b01811 Dual specificity protein kinase TTK 4
27055065 10.1021/acs.jmedchem.5b01811 CDK2/Cyclin A2 2
27055065 10.1021/acs.jmedchem.5b01811 Liver 1
27055065 10.1021/acs.jmedchem.5b01811 NON-PROTEIN TARGET 1
27055065 10.1021/acs.jmedchem.5b01811 Unchecked 1

Data from ChEMBL 36 via Core Engine