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Compound Detail

CHEMBL3927553

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COc1cc(-c2cnc(C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3927553
Phase Preclinical
Structure Type MOL
InChI Key HMSPYGGDZVMDBA-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
5.25
ALogP
8
HBA
2
HBD
89.8
PSA (Ų)
0.42
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 C25H31N7O
MW 445.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.06

Activity Summary

IC50 6 meas. best 8.3
Ki 2 meas. best 10.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 10.03 10.03 0.1 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.3 7.938 5.0 5
CDK2/Cyclin A2
CHEMBL3038469
 Ki 6.14 6.14 720.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 28.2 mL.min-1.g-1 Homo sapiens
CL 34.5 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK Ki = 0.094 nM 10.03 Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... 30199249
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 = 9.5 nM 8.02 Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... 30199249
Dual specificity protein kinase TTK IC50 = 170.0 nM 6.77 Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells afte... 30199249
CDK2/Cyclin A2 Ki = 720.0 nM 6.14 Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... 30199249
CDK2/Cyclin A2 IC50 = 1400.0 nM 5.85 Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... 30199249

Literature References

PubMed DOI Target Context # Activities
30199249 10.1021/acs.jmedchem.8b00690 Dual specificity protein kinase TTK 3
30199249 10.1021/acs.jmedchem.8b00690 CDK2/Cyclin A2 2
30199249 10.1021/acs.jmedchem.8b00690 ADMET 2
30199249 10.1021/acs.jmedchem.8b00690 No relevant target 1
30199249 10.1021/acs.jmedchem.8b00690 Unchecked 1

Data from ChEMBL 36 via Core Engine