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Compound Detail

CHEMBL2059074

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Nc1ccc(C(=O)O)cc1S(=O)(=O)c1cc(C(=O)O)ccc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059074
Phase Preclinical
Structure Type MOL
InChI Key RWIMXESREAVUOA-UHFFFAOYSA-N

Known Names

NSC-238165
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

336.3
MW (Da)
1.08
ALogP
6
HBA
4
HBD
160.8
PSA (Ų)
0.60
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 C14H12N2O6S
MW 336.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 4.7 4.7 20100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 2 IC50 = 20100.0 nM 4.7 Inhibition of recombinant phosphatase activity of Cdc25B catalytic domain expres... 22524450

Literature References

PubMed DOI Target Context # Activities
22524450 10.1021/jm201624h M-phase inducer phosphatase 2 3

Data from ChEMBL 36 via Core Engine