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Compound Detail

CHEMBL572574

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O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)c(-c3ccccc3)c2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572574
Phase Preclinical
Structure Type MOL
InChI Key WRYBFDMNVXHTMO-BKUYFWCQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
6.28
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16F3NO3S
MW 455.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 6000.0 nM 5.22 Inhibition of PTP1B 19783142

Literature References

PubMed DOI Target Context # Activities
19783142 10.1016/j.bmcl.2009.09.020 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine