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Compound Detail

CHEMBL3956274

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COc1nc(-c2cncn2C)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3956274
Phase Preclinical
Structure Type MOL
InChI Key NPKJUJBBICRLJS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.41
ALogP
10
HBA
2
HBD
111.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N8O2
MW 434.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 3.0 nM 8.52 Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried ou... -

Data from ChEMBL 36 via Core Engine