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Compound Detail

CHEMBL582038

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Oc1cccc(Nc2ccnc3cc(-c4ccncc4)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL582038
Phase Preclinical
Structure Type MOL
InChI Key VBAYIVBRKSERFP-UHFFFAOYSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
4.75
ALogP
4
HBA
2
HBD
58.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15N3O
MW 313.36
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.67

Activity Summary

Ki 5 meas. best 7.17
IC50 4 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 Ki 7.17 6.888 67.2 5
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 IC50 6.48 6.315 332.0 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 = 67.19 nM 7.17 Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Ki = 67.19 nM 7.17 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 = 200.9 nM 6.7 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 = 199.53 nM 6.7 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 = 200.9 nM 6.7 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 = 332.0 nM 6.48 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 = 332.0 nM 6.48 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 = 706.0 nM 6.15 Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 706.0 nM 6.15 Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluo... 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 5
30388464 10.1016/j.ejmech.2018.10.050 Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 5
- 10.6019/CHEMBL3988181 Unchecked 1

Data from ChEMBL 36 via Core Engine