Compound Detail
CHEMBL1801440
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Cc1ccc(S(=O)(=O)Oc2cc(OCc3ccc(C(F)(F)F)cc3)c(/C=C3\SC(=O)NC3=O)cc2Br)cc1
Basic Information
| ChEMBL ID | CHEMBL1801440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZLAPPLGBUXEDV-JJFYIABZSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
628.4
MW (Da)
6.45
ALogP
7
HBA
1
HBD
98.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.89
EC50 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.47 | 6.47 | 340.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Tyrosine-protein phosphatase 1 CHEMBL4452 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 340.0 | nM | 6.47 | Agonist activity at PPARgamma expressed in HepG2 cells co-expressing PPRE assess... | 20850970 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol rele... | 20850970 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of catalytic domain of SHP-1 expressed in Escherichia coli assessed a... | 20850970 |
| Unchecked | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of YOP assessed as p-nitrophenol release from pNPP substrate preincub... | 20850970 |
| Tyrosine-protein phosphatase 1 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of yeast PTP1 expressed in Escherichia coli assessed as p-nitrophenol... | 20850970 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of TC-PTP assessed as p-nitrophenol release from pNPP substrate prein... | 20850970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20850970 | 10.1016/j.bmcl.2010.08.130 | Mus musculus | 15 |
| 20850970 | 10.1016/j.bmcl.2010.08.130 | Unchecked | 4 |
| 20850970 | 10.1016/j.bmcl.2010.08.130 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 20850970 | 10.1016/j.bmcl.2010.08.130 | Peroxisome proliferator-activated receptor gamma | 2 |
| 20850970 | 10.1016/j.bmcl.2010.08.130 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 20850970 | 10.1016/j.bmcl.2010.08.130 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 20850970 | 10.1016/j.bmcl.2010.08.130 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 20850970 | 10.1016/j.bmcl.2010.08.130 | Tyrosine-protein phosphatase 1 | 1 |
Data from ChEMBL 36 via Core Engine