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Compound Detail

CHEMBL4762871

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O=C(Nc1ccc(Oc2cccc(O)c2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762871
Phase Preclinical
Structure Type MOL
InChI Key IGKPTXCWCUVUSI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.7
MW (Da)
6.10
ALogP
4
HBA
3
HBD
78.8
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 C19H12Cl3NO4
MW 424.67
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
STE20/SPS1-related proline-alanine-rich protein kinase
CHEMBL1163108
 IC50 5.46 5.46 3500.0 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 = 3500.0 nM 5.46 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