Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3337845

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337845
Phase Preclinical
Structure Type MOL
InChI Key DVVVOLSRHWJCHV-UHFFFAOYSA-N
9
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

527.4
MW (Da)
4.74
ALogP
8
HBA
3
HBD
127.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H10F5N5O5S
MW 527.39
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.64

Activity Summary

IC50 12 meas. best 8.0
EC50 10 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform delta
CHEMBL4484
 IC50 8.0 7.64 10.0 4
Casein kinase I isoform alpha
CHEMBL3337329
 IC50 6.8 6.8 160.0 1
Casein kinase I isoform epsilon
CHEMBL4937
 IC50 6.72 6.7 190.0 2
Casein kinase I isoform gamma-3
CHEMBL5084
 IC50 6.09 6.09 810.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.08 5.7271 830.0 7
HT-29
CHEMBL384
 EC50 5.9 5.9 1270.0 1
A2780
CHEMBL614004
 EC50 5.78 5.78 1660.0 1
MCF7
CHEMBL387
 EC50 5.73 5.73 1870.0 1
Casein kinase I isoform delta
CHEMBL5175
 IC50 4.7 4.3725 20090.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform delta IC50 = 10.0 nM 8.0 Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using GS... 25191940
Casein kinase I isoform delta IC50 = 20.0 nM 7.7 Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p5... 25191940
Casein kinase I isoform delta IC50 = 20.0 nM 7.7 Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using al... 25191940
Casein kinase I isoform delta IC50 = 70.0 nM 7.16 Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using alpha ... 25191940
Casein kinase I isoform alpha IC50 = 160.0 nM 6.8 Inhibition of GST-tagged bovine CK1alpha expressed in Escherichia coli using alp... 25191940
Casein kinase I isoform epsilon IC50 = 190.0 nM 6.72 Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using a... 25191940
Casein kinase I isoform epsilon IC50 = 210.0 nM 6.68 Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using G... 25191940
Casein kinase I isoform gamma-3 IC50 = 810.0 nM 6.09 Inhibition of GST-tagged human CK1gamma3 expressed in Escherichia coli using usi... 25191940
NON-PROTEIN TARGET EC50 = 830.0 nM 6.08 Cytotoxicity against human BxPC3 cells after 48 hrs by MTT assay 25191940
HT-29 EC50 = 1270.0 nM 5.9 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 25191940
NON-PROTEIN TARGET EC50 = 1410.0 nM 5.85 Cytotoxicity against human AC1M88 cells after 48 hrs by MTT assay 25191940
NON-PROTEIN TARGET EC50 = 1570.0 nM 5.8 Cytotoxicity against human Colo-357 cells after 48 hrs by MTT assay 25191940
NON-PROTEIN TARGET EC50 = 1620.0 nM 5.79 Cytotoxicity against human Calu6 cells after 48 hrs by MTT assay 25191940
A2780 EC50 = 1660.0 nM 5.78 Cytotoxicity against human A2780 cells after 48 hrs by MTT assay 25191940
MCF7 EC50 = 1870.0 nM 5.73 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 25191940
NON-PROTEIN TARGET EC50 = 1930.0 nM 5.71 Cytotoxicity against human MiaPaCa cells after 48 hrs by MTT assay 25191940
NON-PROTEIN TARGET EC50 = 3500.0 nM 5.46 Cytotoxicity against human PANC1 cells after 48 hrs by MTT assay 25191940
NON-PROTEIN TARGET EC50 = 3970.0 nM 5.4 Cytotoxicity against human PANCTu1 cells after 48 hrs by MTT assay 25191940
Casein kinase I isoform delta IC50 = 20090.0 nM 4.7 Inhibition of GST-tagged mouse CK1delta transcription variant 1 mutant expressed... 25191940
Casein kinase I isoform delta IC50 = 36590.0 nM 4.44 Inhibition of GST-tagged mouse CK1delta transcription variant 2 mutant expressed... 25191940

Literature References

PubMed DOI Target Context # Activities
25191940 10.1021/jm500600b Casein kinase I isoform delta 12
25191940 10.1021/jm500600b A2780 9
25191940 10.1021/jm500600b HT-29 9
25191940 10.1021/jm500600b MCF7 9
25191940 10.1021/jm500600b BXPC-3 8
25191940 10.1021/jm500600b NON-PROTEIN TARGET 7
25191940 10.1021/jm500600b Receptor-type tyrosine-protein kinase FLT3 6
25191940 10.1021/jm500600b Casein kinase I isoform epsilon 3
25191940 10.1021/jm500600b Casein kinase I isoform gamma-3 2
25191940 10.1021/jm500600b Casein kinase I isoform alpha 2
25191940 10.1021/jm500600b Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
25191940 10.1021/jm500600b Aurora kinase B 1
25191940 10.1021/jm500600b Aurora kinase C 1
25191940 10.1021/jm500600b Dual specificity protein kinase CLK4 1
25191940 10.1021/jm500600b Casein kinase I isoform alpha-like 1
25191940 10.1021/jm500600b Casein kinase I isoform gamma-2 1
25191940 10.1021/jm500600b Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
25191940 10.1021/jm500600b Ribosomal protein S6 kinase alpha-2 1
25191940 10.1021/jm500600b Ribosomal protein S6 kinase alpha-1 1
25191940 10.1021/jm500600b Myosin light chain kinase, smooth muscle 1

Data from ChEMBL 36 via Core Engine