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Compound Detail

CHEMBL3809829

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COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3809829
Phase Preclinical
Structure Type MOL
InChI Key XTJZKALDRPVFSN-HNNXBMFYSA-N
4
Targets
13
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
5.02
ALogP
8
HBA
2
HBD
89.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N7O
MW 431.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.16

Activity Summary

IC50 11 meas. best 8.3
Ki 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 9.7 9.7 0.2 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.3 7.93 5.0 8
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.96 6.96 110.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 6.66 6.66 220.0 1
CDK2/Cyclin A2
CHEMBL3038469
 Ki 6.55 6.55 280.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.25 6.25 560.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2071.39 ng.hr.mL-1 Mus musculus
AUC 4013.32 ng.hr.mL-1 Rattus norvegicus
CL 28.0 mL.min-1.kg-1 Mus musculus
CL 24.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 770.0 nM Mus musculus
Cmax 560.0 nM Rattus norvegicus
F 68.0 % Mus musculus
F 100.0 % Rattus norvegicus
T1/2 8.2 hr Mus musculus
T1/2 2.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK Ki = 0.2 nM 9.7 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
Dual specificity protein kinase TTK IC50 = 5.0 nM 8.3 Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried ou... -
Dual specificity protein kinase TTK IC50 = 5.0 nM 8.3 Inhibition Kinase Assay: The enzyme reaction (total volume 10 μl) was carried ou... -
Dual specificity protein kinase TTK IC50 = 5.0 nM 8.3 Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μ... -
Dual specificity protein kinase TTK IC50 = 11.0 nM 7.96 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
Dual specificity protein kinase TTK IC50 = 11.2 nM 7.95 Inhibition of MPS1 (unknown origin) in presence of 10 uM ATP 31121430
Dual specificity protein kinase TTK IC50 = 20.0 nM 7.7 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
Dual specificity protein kinase TTK IC50 = 20.0 nM 7.7 Inhibition of MPS1 (unknown origin) in presence of 1 mM ATP 31121430
Dual specificity protein kinase TTK IC50 = 59.0 nM 7.23 Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT... 27055065
Mitogen-activated protein kinase 8 IC50 = 110.0 nM 6.96 Inhibition of human full length recombinant His-tagged JNK1 expressed in baculov... 27055065
Mitogen-activated protein kinase 9 IC50 = 220.0 nM 6.66 Inhibition of human full length recombinant His-tagged JNK2 expressed in baculov... 27055065
CDK2/Cyclin A2 Ki = 280.0 nM 6.55 Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in... 27055065
CDK2/Cyclin A2 IC50 = 560.0 nM 6.25 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 Mus musculus 7
27055065 10.1021/acs.jmedchem.5b01811 NON-PROTEIN TARGET 7
27055065 10.1021/acs.jmedchem.5b01811 Rattus norvegicus 6
27055065 10.1021/acs.jmedchem.5b01811 Dual specificity protein kinase TTK 4
27055065 10.1021/acs.jmedchem.5b01811 Cytochrome P450 3A4 4
27055065 10.1021/acs.jmedchem.5b01811 Unchecked 4
27055065 10.1021/acs.jmedchem.5b01811 Liver microsome 2
27055065 10.1021/acs.jmedchem.5b01811 Molecular identity unknown 2
27055065 10.1021/acs.jmedchem.5b01811 Mitogen-activated protein kinase 9 2
27055065 10.1021/acs.jmedchem.5b01811 Mitogen-activated protein kinase 8 2
31121430 10.1016/j.ejmech.2019.04.047 Dual specificity protein kinase TTK 2
27055065 10.1021/acs.jmedchem.5b01811 CDK2/Cyclin A2 2
27055065 10.1021/acs.jmedchem.5b01811 Activated CDC42 kinase 1 1
27055065 10.1021/acs.jmedchem.5b01811 Cytochrome P450 2A6 1
27055065 10.1021/acs.jmedchem.5b01811 Cytochrome P450 2B6 1
27055065 10.1021/acs.jmedchem.5b01811 Cytochrome P450 2C9 1
27055065 10.1021/acs.jmedchem.5b01811 Cytochrome P450 1A2 1
27055065 10.1021/acs.jmedchem.5b01811 Aurora kinase B/Inner centromere protein 1
27055065 10.1021/acs.jmedchem.5b01811 Cytochrome P450 2C8 1
27055065 10.1021/acs.jmedchem.5b01811 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine