Compound Detail
CHEMBL506934
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CCOC(=O)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL506934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJJOUDNPUBXALM-VGBCDPHKSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.8
MW (Da)
7.35
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.54 | 5.54 | 2890.0 | 3 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.44 | 5.44 | 3660.0 | 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 | = | 2890.0 | nM | 5.54 | Inhibition of PTP1B by pNPP assay | 18707891 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 2890.0 | nM | 5.54 | Inhibition of PTP1B (unknown origin) | - |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 2890.0 | nM | 5.54 | Inhibition of PTP1B (unknown origin) | - |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 3660.0 | nM | 5.44 | Inhibition of TCPTP by pNPP assay | 18707891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-010-9529-5 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine