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Compound Detail

CHEMBL3416221

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CC(C)(C)c1ccc(C2=N/C(=C/c3ccc(C(=O)O)cc3)C(=O)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416221
Phase Preclinical
Structure Type MOL
InChI Key RREMZUKAHJITRP-SFQUDFHCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.03
ALogP
4
HBA
1
HBD
76.0
PSA (Ų)
0.67
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 C21H19NO4
MW 349.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 4.88 4.88 13200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 13200.0 nM 4.88 Inhibition of CK2 kinase (unknown origin) using RRRDDDSDDD as substrate after 10... 25912672

Literature References

PubMed DOI Target Context # Activities
25912672 10.1016/j.ejmech.2015.04.032 Casein kinase II 1

Data from ChEMBL 36 via Core Engine