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Compound Detail

CHEMBL587965

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CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL587965
Phase Preclinical
Structure Type MOL
InChI Key AKHLCKMEVWGDGL-UHFFFAOYSA-N
2
Targets
11
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
3.18
ALogP
7
HBA
3
HBD
113.1
PSA (Ų)
0.53
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 C21H23N5O3S
MW 425.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.64

Activity Summary

IC50 5 meas. best 6.94
Ki 5 meas. best 7.96
Kd 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 Ki 7.96 7.372 10.9 5
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 IC50 6.94 6.88 115.0 4
Venus kinase receptor 2
CHEMBL5169215
 Kd 6.36 6.36 440.0 1
Venus kinase receptor 2
CHEMBL5169215
 IC50 5.19 5.19 6470.0 1

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 = 10.94 nM 7.96 Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Ki = 10.94 nM 7.96 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 = 104.3 nM 6.98 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 = 104.71 nM 6.98 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 = 104.3 nM 6.98 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 = 115.0 nM 6.94 Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 115.0 nM 6.94 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 = 151.0 nM 6.82 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 = 151.0 nM 6.82 Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl... 30388464
Venus kinase receptor 2 Kd = 440.0 nM 6.36 Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 ... 36385939
Venus kinase receptor 2 IC50 = 6470.0 nM 5.19 Inhibition of Schistosoma mansoni N-terminal His6-tagged full-length VKR2 kinase... 36385939

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
36385939 10.1021/acsmedchemlett.2c00248 Schistosoma mansoni 2
36385939 10.1021/acsmedchemlett.2c00248 Venus kinase receptor 2 2
- 10.6019/CHEMBL3988181 Unchecked 1

Data from ChEMBL 36 via Core Engine