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Compound Detail

CHEMBL3809287

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

Basic Information

ChEMBL ID CHEMBL3809287
Phase Preclinical
Structure Type MOL
InChI Key QZZFLPGPIFLIDL-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
4.25
ALogP
8
HBA
2
HBD
89.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N7O
MW 403.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.32

Activity Summary

IC50 7 meas. best 8.1
Ki 2 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 8.43 8.43 3.7 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.1 7.4533 8.0 6
CDK2/Cyclin A2
CHEMBL3038469
 Ki 6.37 6.37 430.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK Ki = 3.7 nM 8.43 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 = 16.0 nM 7.8 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
Dual specificity protein kinase TTK IC50 = 370.0 nM 6.43 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
CDK2/Cyclin A2 Ki = 430.0 nM 6.37 Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in... 27055065
Dual specificity protein kinase TTK IC50 = 650.0 nM 6.19 Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT... 27055065
CDK2/Cyclin A2 IC50 = 850.0 nM 6.07 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

Data from ChEMBL 36 via Core Engine