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Compound Detail

CHEMBL3911532

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COc1cc(-c2cnc(C)n2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3911532
Phase Preclinical
Structure Type MOL
InChI Key URWRFSMVDXZMJH-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.94
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 C24H29N7O
MW 431.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

IC50 5 meas. best 8.15
Ki 2 meas. best 10.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 10.08 10.08 0.1 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.15 7.9325 7.0 4
CDK2/Cyclin A2
CHEMBL3038469
 Ki 7.37 7.37 43.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.07 7.07 86.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.27 mL.min-1.g-1 Homo sapiens
CL 92.5 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 = 0.084 nM 10.08 Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... 30199249
Dual specificity protein kinase TTK IC50 = 7.0 nM 8.15 Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried ou... -
Dual specificity protein kinase TTK IC50 = 7.0 nM 8.15 Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μ... -
Dual specificity protein kinase TTK IC50 = 8.5 nM 8.07 Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... 30199249
CDK2/Cyclin A2 Ki = 43.0 nM 7.37 Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... 30199249
Dual specificity protein kinase TTK IC50 = 44.0 nM 7.36 Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells afte... 30199249
CDK2/Cyclin A2 IC50 = 86.0 nM 7.07 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

Data from ChEMBL 36 via Core Engine