Compound Detail
CHEMBL1556914
METHYL 7-DESHYDROXYPYROGALLIN-4-CARBOXYLATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1556914 |
| Name | METHYL 7-DESHYDROXYPYROGALLIN-4-CARBOXYLATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQWQITFUWFBXON-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
262.2
MW (Da)
1.10
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 6.79 | 6.79 | 161.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.28 | 4.74 | 5300.0 | 2 |
| Toll-like receptor 1/2 CHEMBL3885644 | IC50 | 5.04 | 5.04 | 9010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 161.0 | nM | 6.79 | Inhibition of recombinant human SHP2 expressed in Escherichia coli using 2P-IRS1... | 31784318 |
| MDA-MB-468 | IC50 | = | 5300.0 | nM | 5.28 | Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... | 31784318 |
| Toll-like receptor 1/2 | IC50 | = | 9010.0 | nM | 5.04 | Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of ... | - |
| MDA-MB-468 | IC50 | = | 62900.0 | nM | 4.2 | Antiproliferative activity against human MDA-MB-468 3D spheroids assessed as red... | 31784318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31784318 | 10.1016/j.bmcl.2019.126756 | MDA-MB-468 | 5 |
| 31784318 | 10.1016/j.bmcl.2019.126756 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | GroEL/GroES | 2 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
Data from ChEMBL 36 via Core Engine