Compound Detail
CHEMBL4202640
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Basic Information
| ChEMBL ID | CHEMBL4202640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRZPNZMYDKLKPQ-RIYZIHGNSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
4.40
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.86
Ki 2 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha glucosidase CHEMBL3833502 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
| Alpha glucosidase CHEMBL3833502 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.6 | 4.6 | 25200.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.53 | 4.53 | 29500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha glucosidase | Ki | = | 13000.0 | nM | 4.89 | Inhibition of alpha-glucosidase (unknown origin) using PNP-G as substrate by Dix... | 29306546 |
| Alpha glucosidase | IC50 | = | 13700.0 | nM | 4.86 | Inhibition of alpha-glucosidase (unknown origin) using PNP-G as substrate measur... | 29306546 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 25200.0 | nM | 4.6 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 29306546 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 29500.0 | nM | 4.53 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 29306546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29306546 | 10.1016/j.bmc.2017.12.043 | Alpha glucosidase | 3 |
| 29306546 | 10.1016/j.bmc.2017.12.043 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
Data from ChEMBL 36 via Core Engine