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Compound Detail

CHEMBL3337854

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O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337854
Phase Preclinical
Structure Type MOL
InChI Key GUWQZSKMUJFZMM-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

515.4
MW (Da)
5.44
ALogP
6
HBA
3
HBD
109.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11F6N5O3S
MW 515.40
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.84

Activity Summary

IC50 8 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform delta
CHEMBL2828
 IC50 7.66 7.52 22.0 2
Casein kinase I isoform delta
CHEMBL4484
 IC50 7.54 7.435 29.0 4
Casein kinase I isoform epsilon
CHEMBL4937
 IC50 6.7 6.7 199.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform delta IC50 = 22.0 nM 7.66 Inhibition of human CK1delta transcription variant 1 using GST-tagged mouse p53 ... 29630366
Casein kinase I isoform delta IC50 = 29.0 nM 7.54 Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using GS... 25191940
Casein kinase I isoform delta IC50 = 40.0 nM 7.4 Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p5... 25191940
Casein kinase I isoform delta IC50 = 40.0 nM 7.4 Inhibition of recombinant rat GST-tagged CK1delta expressed in Escherichia coli ... 26771245
Casein kinase I isoform delta IC50 = 40.0 nM 7.4 Inhibition of rat recombinant GST-tagged CK1delta using GST-tagged mouse p53 (1 ... 29630366
Casein kinase I isoform delta IC50 = 42.0 nM 7.38 Inhibition of human CK1delta transcription variant 2 using GST-tagged mouse p53 ... 29630366
Casein kinase I isoform epsilon IC50 = 199.0 nM 6.7 Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using G... 25191940
Casein kinase I isoform epsilon IC50 = 199.0 nM 6.7 Inhibition of recombinant human CK1epsilon using GST-p53 (1 to 64 residues) as s... 26771245

Literature References

PubMed DOI Target Context # Activities
29630366 10.1021/acs.jmedchem.8b00095 Casein kinase I isoform delta 3
25191940 10.1021/jm500600b Casein kinase I isoform delta 2
25191940 10.1021/jm500600b Casein kinase I isoform epsilon 1
26771245 10.1016/j.ejmech.2015.12.022 Casein kinase I isoform delta 1
26771245 10.1016/j.ejmech.2015.12.022 Casein kinase I isoform epsilon 1
26771245 10.1016/j.ejmech.2015.12.022 Unchecked 1

Data from ChEMBL 36 via Core Engine