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Compound Detail

CHEMBL4757952

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O=C(Nc1ccc(Oc2ccccc2)c(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4757952
Phase Preclinical
Structure Type MOL
InChI Key RKSQYHLOFLGIOB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.2
MW (Da)
6.76
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12Cl2F3NO3
MW 442.22
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
STE20/SPS1-related proline-alanine-rich protein kinase
CHEMBL1163108
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
STE20/SPS1-related proline-alanine-rich protein kinase IC50 = 2400.0 nM 5.62 Inhibition of SPAK (unknown origin) by ELISA 32738993

Literature References

PubMed DOI Target Context # Activities
32738993 10.1016/j.bmcl.2020.127408 STE20/SPS1-related proline-alanine-rich protein kinase 1

Data from ChEMBL 36 via Core Engine