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Compound Detail

CHEMBL1206417

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CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1206417
Phase Preclinical
Structure Type MOL
InChI Key CKDSSRXGNPFPPZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
2.99
ALogP
7
HBA
4
HBD
155.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N3O6S
MW 451.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PH domain leucine-rich repeat-containing protein phosphatase 2
CHEMBL1275209
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PH domain leucine-rich repeat-containing protein phosphatase 2 IC50 = 41000.0 nM 4.39 Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli 20836557

Literature References

PubMed DOI Target Context # Activities
20836557 10.1021/jm100331d PH domain leucine-rich repeat-containing protein phosphatase 2 1
20836557 10.1021/jm100331d Unchecked 1

Data from ChEMBL 36 via Core Engine