Compound Detail
CHEMBL513969
BURTTINONEDEHYDRATE Enter ChEMBL ID:
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C=C(C)/C=C/c1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1OC
Basic Information
| ChEMBL ID | CHEMBL513969 |
| Name | BURTTINONEDEHYDRATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCRSCUAICIRLHP-DRGXBFSJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
5.91
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.67 | 4.67 | 21600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 21600.0 | nM | 4.67 | Inhibition of human recombinant PTP1B | 19008110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19008110 | 10.1016/j.bmc.2008.10.012 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine