Compound Detail
CHEMBL2088611
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C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL2088611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFMVHFPLIIYYNC-OKSSEWIBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
4.95
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.76 | 4.76 | 17400.0 | 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 | = | 17400.0 | nM | 4.76 | Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate... | 22940448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22940448 | 10.1016/j.bmcl.2012.08.029 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32315181 | 10.1021/acs.jnatprod.9b00643 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine