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Compound Detail

CHEMBL4241193

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COc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4241193
Phase Preclinical
Structure Type MOL
InChI Key AOADXAAWRGMPGF-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
2.69
ALogP
9
HBA
3
HBD
132.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N8O2
MW 458.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.69

Activity Summary

IC50 2 meas. best 6.47
Ki 2 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 Ki 7.49 6.91 32.4 2
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 IC50 6.47 6.285 340.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Ki = 32.4 nM 7.49 Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 340.0 nM 6.47 Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Ki = 461.9 nM 6.33 Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 787.0 nM 6.1 Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]... 29941193

Literature References

PubMed DOI Target Context # Activities
29941193 10.1016/j.bmc.2018.06.027 Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 6

Data from ChEMBL 36 via Core Engine