Compound Detail
CHEMBL4161056
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CC1(C)CC[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4161056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVRCRDISEPGHFZ-ZCVOVAIBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.7
MW (Da)
5.08
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.84 | 4.84 | 14360.0 | 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 | = | 14360.0 | nM | 4.84 | Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in E... | 29064696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29064696 | 10.1021/acs.jnatprod.7b00241 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 29064696 | 10.1021/acs.jnatprod.7b00241 | L02 | 1 |
Data from ChEMBL 36 via Core Engine