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Compound Detail

CHEMBL3808500

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COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3808500
Phase Preclinical
Structure Type MOL
InChI Key DIBCUQSRSKMAFL-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.92
ALogP
8
HBA
2
HBD
89.8
PSA (Ų)
0.45
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 C24H27N7O
MW 429.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.30

Activity Summary

IC50 7 meas. best 8.05
Ki 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 8.89 8.89 1.3 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.05 7.6033 9.0 6
CDK2/Cyclin A2
CHEMBL3038469
 Ki 7.0 7.0 100.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK Ki = 1.3 nM 8.89 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
Dual specificity protein kinase TTK IC50 = 9.0 nM 8.05 Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried ou... -
Dual specificity protein kinase TTK IC50 = 9.0 nM 8.05 Inhibition Kinase Assay: The enzyme reaction (total volume 10 μl) was carried ou... -
Dual specificity protein kinase TTK IC50 = 9.0 nM 8.05 Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μ... -
Dual specificity protein kinase TTK IC50 = 12.0 nM 7.92 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
CDK2/Cyclin A2 Ki = 100.0 nM 7.0 Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in... 27055065
Dual specificity protein kinase TTK IC50 = 130.0 nM 6.89 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
CDK2/Cyclin A2 IC50 = 190.0 nM 6.72 Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in... 27055065
Dual specificity protein kinase TTK IC50 = 220.0 nM 6.66 Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT... 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