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Compound Detail

CHEMBL591978

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O=C1CN(Cc2ccc(-c3cccc(N4CCc5ccc(F)cc54)c3)cc2)S(=O)(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591978
Phase Preclinical
Structure Type MOL
InChI Key OZTZFUAEFBRCJJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.36
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.68
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 C23H20FN3O3S
MW 437.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 6.89 6.89 130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 130.0 nM 6.89 Inhibition of PTP1B 20000419
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 130.0 nM 6.89 Inhibition of PTP1B 21420867

Literature References

PubMed DOI Target Context # Activities
20000419 10.1021/jm901090b Tyrosine-protein phosphatase non-receptor type 1 1
21420867 10.1016/j.bmc.2011.02.047 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine