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

CHEMBL3337846

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
COc1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337846
Phase Preclinical
Structure Type MOL
InChI Key KIXUMWAIYCKDQQ-UHFFFAOYSA-N
8
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

347.3
MW (Da)
3.15
ALogP
5
HBA
2
HBD
85.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11F2N3O4
MW 347.28
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.28

Activity Summary

EC50 10 meas. best 7.16
IC50 9 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform delta
CHEMBL4484
 IC50 7.47 7.028 34.0 5
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.16 6.7086 70.0 7
A2780
CHEMBL614004
 EC50 6.96 6.96 110.0 1
HT-29
CHEMBL384
 EC50 6.82 6.82 150.0 1
Casein kinase I isoform epsilon
CHEMBL4937
 IC50 6.8 6.54 160.0 2
MCF7
CHEMBL387
 EC50 6.44 6.44 360.0 1
Casein kinase I isoform gamma-3
CHEMBL5084
 IC50 6.1 6.1 800.0 1
Casein kinase I isoform alpha
CHEMBL3337329
 IC50 5.87 5.87 1360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform delta IC50 = 34.0 nM 7.47 Inhibition of rat CK1delta by radiometric protein kinase filter binding assay 25191940
NON-PROTEIN TARGET EC50 = 70.0 nM 7.16 Cytotoxicity against human Calu6 cells after 48 hrs by MTT assay 25191940
Casein kinase I isoform delta IC50 = 70.0 nM 7.16 Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using GS... 25191940
A2780 EC50 = 110.0 nM 6.96 Cytotoxicity against human A2780 cells after 48 hrs by MTT assay 25191940
NON-PROTEIN TARGET EC50 = 110.0 nM 6.96 Cytotoxicity against human BxPC3 cells after 48 hrs by MTT assay 25191940
NON-PROTEIN TARGET EC50 = 130.0 nM 6.89 Cytotoxicity against human Colo-357 cells after 48 hrs by MTT assay 25191940
Casein kinase I isoform delta IC50 = 130.0 nM 6.89 Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using alpha ... 25191940
Casein kinase I isoform delta IC50 = 140.0 nM 6.85 Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p5... 25191940
HT-29 EC50 = 150.0 nM 6.82 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 25191940
Casein kinase I isoform epsilon IC50 = 160.0 nM 6.8 Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using a... 25191940
Casein kinase I isoform delta IC50 = 170.0 nM 6.77 Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using al... 25191940
NON-PROTEIN TARGET EC50 = 180.0 nM 6.75 Cytotoxicity against human AC1M88 cells after 48 hrs by MTT assay 25191940
NON-PROTEIN TARGET EC50 = 260.0 nM 6.58 Cytotoxicity against human MiaPaCa cells after 48 hrs by MTT assay 25191940
NON-PROTEIN TARGET EC50 = 350.0 nM 6.46 Cytotoxicity against human PANC1 cells after 48 hrs by MTT assay 25191940
MCF7 EC50 = 360.0 nM 6.44 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 25191940
Casein kinase I isoform epsilon IC50 = 520.0 nM 6.28 Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using G... 25191940
NON-PROTEIN TARGET EC50 = 700.0 nM 6.16 Cytotoxicity against human PANCTu1 cells after 48 hrs by MTT assay 25191940
Casein kinase I isoform gamma-3 IC50 = 800.0 nM 6.1 Inhibition of GST-tagged human CK1gamma3 expressed in Escherichia coli using usi... 25191940
Casein kinase I isoform alpha IC50 = 1360.0 nM 5.87 Inhibition of GST-tagged bovine CK1alpha expressed in Escherichia coli using alp... 25191940

Literature References

PubMed DOI Target Context # Activities
25191940 10.1021/jm500600b A2780 9
25191940 10.1021/jm500600b HT-29 9
25191940 10.1021/jm500600b MCF7 9
25191940 10.1021/jm500600b Casein kinase I isoform delta 8
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 alpha 2
25191940 10.1021/jm500600b Casein kinase I isoform gamma-3 2
25191940 10.1021/jm500600b Serine/threonine-protein kinase Sgk3 1
25191940 10.1021/jm500600b Calcium/calmodulin-dependent protein kinase type II subunit beta 1
25191940 10.1021/jm500600b Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
25191940 10.1021/jm500600b Serine/threonine-protein kinase BRSK2 1
25191940 10.1021/jm500600b Mitogen-activated protein kinase kinase kinase 5 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

Data from ChEMBL 36 via Core Engine