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Compound Detail

CHEMBL4468747

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CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468747
Phase Preclinical
Structure Type MOL
InChI Key TWKWEBMGDALHPN-UHFFFAOYSA-N
11
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
5.80
ALogP
4
HBA
1
HBD
90.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21FN2O3S
MW 472.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness 0.22

Activity Summary

IC50 15 meas. best 8.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SRSF protein kinase 1
CHEMBL4375
 IC50 8.78 7.78 1.7 4
SRSF protein kinase 2
CHEMBL5668
 IC50 8.6 7.805 2.5 2
SRSF protein kinase 3
CHEMBL5415
 IC50 8.32 8.32 4.8 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.96 7.96 11.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.8 6.8 159.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.65 6.65 225.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.53 6.53 293.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.38 6.38 422.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 6.04 6.04 920.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 5.24 5.24 5720.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 5.17 5.17 6780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SRSF protein kinase 1 IC50 = 1.68 nM 8.78 Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33... 36516476
SRSF protein kinase 2 IC50 = 2.54 nM 8.6 Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33... 36516476
SRSF protein kinase 3 IC50 = 4.81 nM 8.32 Inhibition of human SRPK3 using GRSRSRSRSR as substrate in presence of [gamma-33... 36516476
ALK tyrosine kinase receptor IC50 = 11.0 nM 7.96 Inhibition of ALK (unknown origin) by TR-FRET assay 30565923
SRSF protein kinase 1 IC50 = 35.6 nM 7.45 Inhibition of SRPK1 (unknown origin) incubated for 1 hr in presence of ATP by fl... 35863237
SRSF protein kinase 1 IC50 = 35.6 nM 7.45 Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds. -
SRSF protein kinase 1 IC50 = 36.0 nM 7.44 Inhibition of SRPK1 (unknown origin) by TR-FRET assay 30565923
SRSF protein kinase 2 IC50 = 98.0 nM 7.01 Inhibition of SRPK2 (unknown origin) incubated for 1 hr in presence of ATP by fl... 35863237
Dual specificity protein kinase CLK4 IC50 = 159.0 nM 6.8 Inhibition of human CLK4 using myelin basic protein as substrate in presence of ... 36516476
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 225.0 nM 6.65 Inhibition of human DYRK1A using RRRFRPASPLRGPPK as substrate in presence of [ga... 36516476
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 293.0 nM 6.53 Inhibition of human DYRK1B using RRRFRPASPLRGPPK as substrate in presence of [ga... 36516476
Dual specificity protein kinase CLK1 IC50 = 422.0 nM 6.38 Inhibition of human CLK1 using myelin basic protein as substrate in presence of ... 36516476
Dual specificity protein kinase CLK2 IC50 = 920.0 nM 6.04 Inhibition of human CLK2 using myelin basic protein as substrate in presence of ... 36516476
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 5720.0 nM 5.24 Inhibition of human DYRK2 using RRRFRPASPLRGPPK as substrate in presence of [gam... 36516476
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 6780.0 nM 5.17 Inhibition of human DYRK3 using RRRFRPASPLRGPPK as substrate in presence of [gam... 36516476

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058564 HEK-293T 9
- 10.6019/CHEMBL5058564 U2OS 9
- 10.6019/CHEMBL5058564 Fibroblast 9
- 10.6019/CHEMBL5303304 U2OS 9
- 10.6019/CHEMBL5303304 HEK-293T 9
- 10.6019/CHEMBL5303304 Fibroblast 7
36516476 10.1021/acs.jmedchem.2c01705 SRSF protein kinase 1 2
36516476 10.1021/acs.jmedchem.2c01705 SRSF protein kinase 2 2
36516476 10.1021/acs.jmedchem.2c01705 SRSF protein kinase 3 2
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
36516476 10.1021/acs.jmedchem.2c01705 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
- 10.6019/CHEMBL5060014 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5060014 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1
30565923 10.1021/acs.jmedchem.8b01153 ALK tyrosine kinase receptor 1
- 10.6019/CHEMBL5060014 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5060014 Peregrin 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine