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Compound Detail

CHEMBL8758

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O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8758
Phase Preclinical
Structure Type MOL
InChI Key WDTMVBQZDFMOIK-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
7
PK Parameters
17
Publications
0
Known Names

Molecular Properties

495.3
MW (Da)
5.89
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18BrF2O4P
MW 495.26
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.16

Activity Summary

IC50 9 meas. best 8.22
EC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 8.22 6.9563 6.0 8
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 6.92 6.92 120.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 EC50 5.92 5.92 1200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 50.0 % Mus musculus
AUC 50.0 % Rattus norvegicus
Cmax 35000.0 nM Rattus norvegicus
Cmax 35000.0 nM Rattus norvegicus
F 13.0 % Rattus norvegicus
F 13.0 % Rattus norvegicus
F 13.0 % 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 = 120.0 nM 6.92 In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was... 15013019
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 human recombinant PTP1B expressed in Escherichia coli using para-n... 22424978
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 120.0 nM 6.92 Inhibition of PTP1B (unknown origin) using p-NPP as substrate measured every 30 ... 28395151
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 120.0 nM 6.92 Inhibition of PTP1B (unknown origin) by FDP assay 29400967
Tyrosine-protein phosphatase non-receptor type 1 EC50 = 1200.0 nM 5.92 Inhibition of PTP1B (unknown origin) expressed in sf9 cells 29400967
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1220.0 nM 5.91 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 Rattus norvegicus 3
29400967 10.1021/acs.jmedchem.7b01788 ADMET 2
29400967 10.1021/acs.jmedchem.7b01788 Tyrosine-protein phosphatase non-receptor type 1 2
15013019 10.1016/j.bmcl.2003.11.048 Tyrosine-protein phosphatase non-receptor type 1 2
20000419 10.1021/jm901090b Tyrosine-protein phosphatase non-receptor type 1 1
32871344 10.1016/j.ejmech.2020.112742 Receptor-type tyrosine-protein phosphatase C 1
32871344 10.1016/j.ejmech.2020.112742 Tyrosine-protein phosphatase non-receptor type 1 1
28395151 10.1016/j.ejmech.2017.04.004 Unchecked 1
28395151 10.1016/j.ejmech.2017.04.004 Tyrosine-protein phosphatase non-receptor type 1 1
22424978 10.1016/j.bmcl.2012.02.070 Rattus norvegicus 1
22424978 10.1016/j.bmcl.2012.02.070 Tyrosine-protein phosphatase non-receptor type 1 1
20000419 10.1021/jm901090b Tyrosine-protein phosphatase non-receptor type 2 1
20000419 10.1021/jm901090b Unchecked 1
18477508 10.1016/j.bmcl.2008.04.064 Receptor-type tyrosine-protein phosphatase C 1
18477508 10.1016/j.bmcl.2008.04.064 Tyrosine-protein phosphatase non-receptor type 1 1
15013019 10.1016/j.bmcl.2003.11.048 Mus musculus 1
15013019 10.1016/j.bmcl.2003.11.048 Receptor-type tyrosine-protein phosphatase C 1

Data from ChEMBL 36 via Core Engine