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Compound Detail

CHEMBL5597789

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COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(N)=O)c1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597789
Phase Preclinical
Structure Type MOL
InChI Key XIUWZSVKRRRQHI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.03
ALogP
7
HBA
2
HBD
98.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O2
MW 432.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.34 8.34 4.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 4.6 nM 8.34 Inhibition of MPS1 (unknown origin) 38795520

Literature References

PubMed DOI Target Context # Activities
38795520 10.1016/j.ejmech.2024.116504 Dual specificity protein kinase TTK 2

Data from ChEMBL 36 via Core Engine