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Compound Detail

CHEMBL4442649

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O=S(=O)([O-])c1cc(O)c2c(S(=O)(=O)[O-])cccc2c1.[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4442649
Phase Preclinical
Structure Type MOL
InChI Key KFHVAHCQOBQJQA-UHFFFAOYSA-L
Parent Compound CHEMBL4598263
Active Moiety CHEMBL4598263
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
1.04
ALogP
5
HBA
3
HBD
129.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H6Na2O7S2
MW 348.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.22

Activity Summary

IC50 2 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 5
CHEMBL1250380
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 5 IC50 = 33000.0 nM 4.48 Inhibition of N-terminal hexa-histidine-tagged wild type DUSP5 phosphatase domai... -

Data from ChEMBL 36 via Core Engine