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Compound Detail

CHEMBL4854622

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COc1c(F)cc(Nc2ncc3c(n2)N(CCC(C)C)C(=O)OC3C(C)C)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854622
Phase Preclinical
Structure Type MOL
InChI Key DXVJQNOSEDDHLU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
5.21
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.66
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26F2N4O3
MW 420.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 IC50 4.86 4.86 13781.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-6 IC50 = 13781.0 nM 4.86 Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and... 34496560

Literature References

PubMed DOI Target Context # Activities
34496560 10.1021/acs.jmedchem.1c00969 Ribosomal protein S6 kinase alpha-6 1

Data from ChEMBL 36 via Core Engine