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Compound Detail

CHEMBL4082113

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COc1ccc2sc(C(=O)N(C)Cc3cccc(F)c3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082113
Phase Preclinical
Structure Type MOL
InChI Key HHUOQHKKRABAQB-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
4.32
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16FNO2S
MW 329.40
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.18

Activity Summary

IC50 11 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 8.64 8.64 2.3 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 8.64 8.64 2.3 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 8.16 8.155 6.9 2
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 7.72 7.72 19.1 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.72 7.72 19.1 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.69 6.69 206.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.47 6.47 340.0 1
Dual specificity protein kinase CLK1/CLK4
CHEMBL4106176
 IC50 5.66 5.3533 2200.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2867 hr Homo sapiens
T1/2 0.1667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 2.3 nM 8.64 Inhibition of recombinant GST-tagged mouse CLK4 using GRSRSRSRSRSR as substrate ... 28561591
Dual specificity protein kinase CLK4 IC50 = 2.3 nM 8.64 Inhibition of human CLK4 34519506
Dual specificity protein kinase CLK1 IC50 = 6.9 nM 8.16 Inhibition of recombinant human GST-tagged Clk1 expressed in Escherichia coli us... 28561591
Dual specificity protein kinase CLK1 IC50 = 7.0 nM 8.15 Inhibition of human CLK1 34519506
Dual specificity protein kinase CLK2 IC50 = 19.1 nM 7.72 Inhibition of recombinant GST-tagged mouse CLK2 using GRSRSRSRSRSR as substrate ... 28561591
Dual specificity protein kinase CLK2 IC50 = 19.1 nM 7.72 Inhibition of human CLK2 34519506
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 206.0 nM 6.69 Inhibition of full length recombinant GST-tagged human DYRK1B expressed in bacul... 28561591
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 340.0 nM 6.47 Inhibition of N-terminal His6-tagged recombinant human Dyrk1A expressed in Esche... 28561591
Dual specificity protein kinase CLK1/CLK4 IC50 = 2200.0 nM 5.66 Inhibition of CLK1/4 in human T24 cells assessed as down regulation of EGFR expr... 28561591
Dual specificity protein kinase CLK1/CLK4 IC50 = 4200.0 nM 5.38 Inhibition of CLK1/4 in human MDA-MB-231 cells assessed as down regulation of EG... 28561591
Dual specificity protein kinase CLK1/CLK4 IC50 = 9500.0 nM 5.02 Inhibition of CLK1/4 in human T24 cells assessed as down regulation of HDAC1 exp... 28561591

Literature References

PubMed DOI Target Context # Activities
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity protein kinase CLK1/CLK4 20
28561591 10.1021/acs.jmedchem.6b01915 MDA-MB-231 6
28561591 10.1021/acs.jmedchem.6b01915 T-24 6
28561591 10.1021/acs.jmedchem.6b01915 Unchecked 3
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity protein kinase CLK1 3
36580731 10.1016/j.ejmech.2022.115019 ADMET 2
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity protein kinase CLK2 2
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity protein kinase CLK4 2
28561591 10.1021/acs.jmedchem.6b01915 Myosin light chain kinase 2, skeletal/cardiac muscle 1
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity tyrosine-phosphorylation-regulated kinase 4 1
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
28561591 10.1021/acs.jmedchem.6b01915 Serine/threonine-protein kinase 17A 1
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity protein kinase CLK3 1
28561591 10.1021/acs.jmedchem.6b01915 SRSF protein kinase 1 1
28561591 10.1021/acs.jmedchem.6b01915 SRSF protein kinase 2 1
28561591 10.1021/acs.jmedchem.6b01915 Serine/threonine-protein kinase haspin 1
28561591 10.1021/acs.jmedchem.6b01915 THP-1 1
28561591 10.1021/acs.jmedchem.6b01915 T47D 1

Data from ChEMBL 36 via Core Engine