Compound Detail
CHEMBL4171661
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CC(=O)O[C@@H]1[C@H](O)[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)C[C@H](O)[C@]12CO
Basic Information
| ChEMBL ID | CHEMBL4171661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKTXPPKKOLZKSW-QAQOGBAVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
530.8
MW (Da)
4.83
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.7 | 4.7 | 20030.0 | 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 | = | 20030.0 | nM | 4.7 | 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