Compound Detail
CHEMBL4208135
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)=CCCC(C)(O)C1Cc2c(c(CC=C(C)C)c(O)c3c(=O)c4cc(O)ccc4oc23)O1
Basic Information
| ChEMBL ID | CHEMBL4208135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKJQBBIHCDRRLL-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
5.67
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.14
Ki 2 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Alpha glucosidase CHEMBL3833502 | Ki | 5.0 | 5.0 | 9900.0 | 1 |
| Alpha glucosidase CHEMBL3833502 | IC50 | 4.79 | 4.79 | 16100.0 | 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 | = | 3400.0 | nM | 5.47 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 29306546 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 29306546 |
| Alpha glucosidase | Ki | = | 9900.0 | nM | 5.0 | Inhibition of alpha-glucosidase (unknown origin) using PNP-G as substrate by Dix... | 29306546 |
| Alpha glucosidase | IC50 | = | 16100.0 | nM | 4.79 | Inhibition of alpha-glucosidase (unknown origin) using PNP-G as substrate measur... | 29306546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29306546 | 10.1016/j.bmc.2017.12.043 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
| 29306546 | 10.1016/j.bmc.2017.12.043 | Alpha glucosidase | 3 |
Data from ChEMBL 36 via Core Engine