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Compound Detail

CHEMBL4875188

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COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875188
Phase Preclinical
Structure Type MOL
InChI Key CRZIGHVWJFDSFR-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

319.3
MW (Da)
2.05
ALogP
5
HBA
2
HBD
91.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N3O3
MW 319.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.70

Activity Summary

IC50 9 meas. best 8.09
Ki 2 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
STE20-like serine/threonine-protein kinase
CHEMBL4202
 Ki 8.43 8.43 3.7 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
 IC50 8.09 7.005 8.2 2
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 7.72 6.285 19.0 2
Serine/threonine-protein kinase 10
CHEMBL3981
 IC50 7.64 6.73 23.0 2
Serine/threonine-protein kinase 10
CHEMBL3981
 Ki 7.58 7.58 26.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.44 7.44 36.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.16 7.16 70.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
STE20-like serine/threonine-protein kinase Ki = 3.7 nM 8.43 Binding affinity human SLK by binding displacement assay 34463505
STE20-like serine/threonine-protein kinase IC50 = 8.2 nM 8.09 Inhibition of SLK (unknown origin) assessed as transfer of radiolabelled phospha... 34463505
Glycogen synthase kinase-3 alpha IC50 = 19.0 nM 7.72 Inhibition of GSK3alpha (unknown origin) assessed as transfer of radiolabelled p... 34463505
Serine/threonine-protein kinase 10 IC50 = 23.0 nM 7.64 Inhibition of STK10 (unknown origin) expressed in Sf9 cells assessed as transfer... 34463505
Serine/threonine-protein kinase 10 Ki = 26.0 nM 7.58 Binding affinity human STK10 by binding displacement assay 34463505
Glycogen synthase kinase-3 beta IC50 = 36.0 nM 7.44 Inhibition of GSK3beta (unknown origin) assessed as transfer of radiolabelled ph... 34463505
Dual specificity protein kinase CLK2 IC50 = 70.0 nM 7.16 Inhibition of CLK2 (unknown origin) assessed as transfer of radiolabelled phosph... 34463505
STE20-like serine/threonine-protein kinase IC50 = 1200.0 nM 5.92 Inhibition of NanoLuc-fused SLK (unknown origin) expressed in HEK293T cells afte... 34463505
Serine/threonine-protein kinase 10 IC50 = 1500.0 nM 5.82 Inhibition of biotinylated full-length STK10 expressed in Escherichia coli DH10B... 34463505
Dual specificity protein kinase CLK4 IC50 = 7700.0 nM 5.11 Inhibition of NanoLuc-fused CLK4 (unknown origin) expressed in HEK293T cells aft... 34463505
Glycogen synthase kinase-3 alpha IC50 = 14000.0 nM 4.85 Inhibition of NanoLuc-fused GSK3A (unknown origin) expressed in HEK293T cells af... 34463505

Literature References

PubMed DOI Target Context # Activities
34463505 10.1021/acs.jmedchem.0c01579 Serine/threonine-protein kinase 10 4
34463505 10.1021/acs.jmedchem.0c01579 STE20-like serine/threonine-protein kinase 4
34463505 10.1021/acs.jmedchem.0c01579 Glycogen synthase kinase-3 alpha 3
34463505 10.1021/acs.jmedchem.0c01579 Cyclin-dependent kinase 7/ cyclin H 2
34463505 10.1021/acs.jmedchem.0c01579 NUAK family SNF1-like kinase 2 2
34463505 10.1021/acs.jmedchem.0c01579 Serine/threonine-protein kinase ICK 2
34463505 10.1021/acs.jmedchem.0c01579 Dual specificity protein kinase CLK4 2
34463505 10.1021/acs.jmedchem.0c01579 Serine/threonine-protein kinase 33 2
34463505 10.1021/acs.jmedchem.0c01579 Serine/threonine-protein kinase 25 2
34463505 10.1021/acs.jmedchem.0c01579 Serine/threonine-protein kinase tousled-like 1 2
34463505 10.1021/acs.jmedchem.0c01579 Serine/threonine-protein kinase tousled-like 2 2
34463505 10.1021/acs.jmedchem.0c01579 Serine/threonine-protein kinase DCLK3 2
34463505 10.1021/acs.jmedchem.0c01579 Tyrosine-protein kinase JAK3 2
34463505 10.1021/acs.jmedchem.0c01579 Dual specificity mitogen-activated protein kinase kinase 5 1
34463505 10.1021/acs.jmedchem.0c01579 Glycogen synthase kinase-3 beta 1
34463505 10.1021/acs.jmedchem.0c01579 Dual specificity protein kinase CLK2 1
34463505 10.1021/acs.jmedchem.0c01579 Unchecked 1

Data from ChEMBL 36 via Core Engine