Compound Detail
CHEMBL511000
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CC1(C)CC[C@]2(C(=O)Nc3ccc(C(=O)O)cc3)CC[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 | CHEMBL511000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAGZFGSRAZMRCS-RRLKWQEHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
575.8
MW (Da)
8.49
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.51 | 5.5067 | 3090.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 3090.0 | nM | 5.51 | Inhibition of PTP1B (unknown origin) | - |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 3090.0 | nM | 5.51 | Inhibition of PTP1B (unknown origin) | - |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 3190.0 | nM | 5.5 | Inhibition of PTP1B 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