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Compound Detail

CHEMBL4246519

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Cc1cc(O)cc(Nc2ccnc3cc(-c4ccccn4)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4246519
Phase Preclinical
Structure Type MOL
InChI Key ZZXYAXZHOIKSIC-UHFFFAOYSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
5.05
ALogP
4
HBA
2
HBD
58.0
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O
MW 327.39
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.85

Activity Summary

Ki 5 meas. best 7.29
IC50 4 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 Ki 7.29 6.042 51.7 5
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 IC50 6.26 5.645 543.0 4

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 = 51.73 nM 7.29 Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Ki = 51.73 nM 7.29 Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluo... 30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 543.0 nM 6.26 Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 543.0 nM 6.26 Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluo... 30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Ki = 6150.0 nM 5.21 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 Ki = 6165.95 nM 5.21 Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl... 30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Ki = 6150.0 nM 5.21 Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl... 30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 9430.0 nM 5.03 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 = 9430.0 nM 5.03 Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl... 30388464

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
30388464 10.1016/j.ejmech.2018.10.050 Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 5

Data from ChEMBL 36 via Core Engine