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Compound Detail

CHEMBL3337855

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COc1ccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337855
Phase Preclinical
Structure Type MOL
InChI Key IUGOVLRITPUNEM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
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 -1.11

Activity Summary

IC50 1 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform delta
CHEMBL4484
 IC50 6.97 6.97 106.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform delta IC50 = 106.0 nM 6.97 Inhibition of rat CK1delta by radiometric protein kinase filter binding assay 25191940

Literature References

PubMed DOI Target Context # Activities
25191940 10.1021/jm500600b Casein kinase I isoform delta 1

Data from ChEMBL 36 via Core Engine