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Compound Detail

CHEMBL4251352

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COc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4251352
Phase Preclinical
Structure Type MOL
InChI Key VDYTVNXJBMDQBM-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
4.75
ALogP
9
HBA
2
HBD
102.7
PSA (Ų)
0.43
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 C25H30N8O
MW 458.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.48

Activity Summary

IC50 3 meas. best 7.72
Ki 2 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 9.72 9.72 0.2 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 7.72 7.17 19.0 2
CDK2/Cyclin A2
CHEMBL3038469
 Ki 6.89 6.89 130.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.6 6.6 250.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 28.8 mL.min-1.g-1 Homo sapiens
CL 28.8 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 = 0.19 nM 9.72 Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... 30199249
Dual specificity protein kinase TTK IC50 = 19.0 nM 7.72 Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... 30199249
CDK2/Cyclin A2 Ki = 130.0 nM 6.89 Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... 30199249
Dual specificity protein kinase TTK IC50 = 240.0 nM 6.62 Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells afte... 30199249
CDK2/Cyclin A2 IC50 = 250.0 nM 6.6 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 ADMET 2
30199249 10.1021/acs.jmedchem.8b00690 CDK2/Cyclin A2 2
30199249 10.1021/acs.jmedchem.8b00690 No relevant target 2

Data from ChEMBL 36 via Core Engine