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Compound Detail

CHEMBL259628

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N#Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259628
Phase Preclinical
Structure Type MOL
InChI Key BWJOQFMMTKEZGA-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
12
PK Parameters
11
Publications
0
Known Names

Molecular Properties

362.1
MW (Da)
3.70
ALogP
2
HBA
2
HBD
81.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H7BrF2NO3P
MW 362.07
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.64

Activity Summary

IC50 8 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 8.33 7.2725 4.7 4
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 8.15 6.9225 7.1 4

Pharmacokinetic Data

Parameter Value Units Species
CL 0.71 mL.min-1.kg-1 Mus musculus
CL 0.03 mL.min-1.kg-1 Rattus norvegicus
CL 0.02 mL.min-1.kg-1 Saimiri sciureus
Cmax 17400.0 nM Mus musculus
Cmax 75600.0 nM Rattus norvegicus
Cmax 24000.0 nM Saimiri sciureus
F 24.0 % Mus musculus
F 4.0 % Rattus norvegicus
F 2.0 % Saimiri sciureus
T1/2 6.0 hr Mus musculus
T1/2 17.0 hr Rattus norvegicus
T1/2 30.0 hr Saimiri sciureus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 4.7 nM 8.33 Inhibition of PTP1B (unknown origin) 39178726
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 7.1 nM 8.15 Inhibition of PTPN2 (unknown origin) 39178726
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 120.0 nM 6.92 Inhibition of PTP1B by fluorescein diphosphate assay 18477508
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 120.0 nM 6.92 Inhibition of TCPTP 20000419
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 120.0 nM 6.92 Inhibition of PTP1B 20000419
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 120.0 nM 6.92 Inhibition of PTP1B 21420867
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 490.0 nM 6.31 Enzyme Assay Data on TC-PTP: The assay was carried out at room temperature in 96... -
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 490.0 nM 6.31 Assays for Measuring Biological Activity: Activity of the compounds of this appl... -

Literature References

PubMed DOI Target Context # Activities
18477508 10.1016/j.bmcl.2008.04.064 Mus musculus 9
18477508 10.1016/j.bmcl.2008.04.064 Rattus norvegicus 5
18477508 10.1016/j.bmcl.2008.04.064 Squirrel monkey 5
18477508 10.1016/j.bmcl.2008.04.064 Tyrosine-protein phosphatase non-receptor type 1 1
18477508 10.1016/j.bmcl.2008.04.064 Receptor-type tyrosine-protein phosphatase C 1
20000419 10.1021/jm901090b Unchecked 1
20000419 10.1021/jm901090b Tyrosine-protein phosphatase non-receptor type 2 1
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
39178726 10.1016/j.ejmech.2024.116774 Tyrosine-protein phosphatase non-receptor type 1 1
39178726 10.1016/j.ejmech.2024.116774 Tyrosine-protein phosphatase non-receptor type 2 1

Data from ChEMBL 36 via Core Engine