Compound Detail
CHEMBL3601068
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C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)CC[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3
Basic Information
| ChEMBL ID | CHEMBL3601068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSQRSKKEHRYRCT-IZCXAEKASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
4.38
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.08 | 5.08 | 8400.0 | 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 | = | 8400.0 | nM | 5.08 | Inhibition of PTP1B (unknown origin) | 26115570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26115570 | 10.1016/j.bmcl.2015.06.026 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine