Compound Detail
CHEMBL4211682
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C=C(C)C(O)Cc1c(O)c(C/C=C(\C)CCC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O
Basic Information
| ChEMBL ID | CHEMBL4211682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQNDEVMAMLNSGV-RQZCQDPDSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
5.78
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.68
IC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.68 | 5.65 | 2100.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Alpha glucosidase CHEMBL3833502 | Ki | 5.38 | 5.28 | 4200.0 | 2 |
| Alpha glucosidase CHEMBL3833502 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 2100.0 | nM | 5.68 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 29306546 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 29306546 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 2400.0 | nM | 5.62 | Time dependent inhibition of recombinant human PTP1B (1 to 322 residues) express... | 29306546 |
| Alpha glucosidase | Ki | = | 4200.0 | nM | 5.38 | Inhibition of alpha-glucosidase (unknown origin) using PNP-G as substrate by Dix... | 29306546 |
| Alpha glucosidase | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of alpha-glucosidase (unknown origin) using PNP-G as substrate measur... | 29306546 |
| Alpha glucosidase | Ki | = | 6600.0 | nM | 5.18 | Mixed type inhibition of alpha-glucosidase (unknown origin) assessed as enzyme-s... | 29306546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29306546 | 10.1016/j.bmc.2017.12.043 | Tyrosine-protein phosphatase non-receptor type 1 | 7 |
| 29306546 | 10.1016/j.bmc.2017.12.043 | Alpha glucosidase | 5 |
Data from ChEMBL 36 via Core Engine