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Compound Detail

CHEMBL266056

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O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL266056
Phase Preclinical
Structure Type MOL
InChI Key IZDWSIZSMHRZPZ-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

636.5
MW (Da)
6.75
ALogP
3
HBA
4
HBD
132.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26F4O7P2
MW 636.47
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.13

Activity Summary

IC50 5 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 8.22 6.844 6.0 5

Pharmacokinetic Data

Parameter Value Units Species
AUC 43.0 % Mus musculus
AUC 63.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 6.0 nM 8.22 Inhibition of human PTP1B (1 to 321 residues) expressed in Escherichia coli usin... 32871344
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 60.0 nM 7.22 In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was... 15013019
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 190.0 nM 6.72 In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was... 15013019
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 580.0 nM 6.24 In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) ove... 15013019
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1500.0 nM 5.82 In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) ove... 15013019

Literature References

PubMed DOI Target Context # Activities
15013019 10.1016/j.bmcl.2003.11.048 Tyrosine-protein phosphatase non-receptor type 1 4
15013019 10.1016/j.bmcl.2003.11.048 Receptor-type tyrosine-protein phosphatase C 2
15013019 10.1016/j.bmcl.2003.11.048 Mus musculus 1
15013019 10.1016/j.bmcl.2003.11.048 Rattus norvegicus 1
32871344 10.1016/j.ejmech.2020.112742 Tyrosine-protein phosphatase non-receptor type 1 1
32871344 10.1016/j.ejmech.2020.112742 Receptor-type tyrosine-protein phosphatase C 1

Data from ChEMBL 36 via Core Engine