Compound Detail
CHEMBL5192054
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CC1=C[C@@]2(C)[C@@H]3C(=O)[C@@]4(C[C@@H]2O)C(=O)NC(Cc2ccc(cc2)O[C@H]2[C@H]3[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]21)[C@H]4O
Basic Information
| ChEMBL ID | CHEMBL5192054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOHBJSPVIFBBRI-XYXWALGWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
519.7
MW (Da)
3.69
ALogP
5
HBA
3
HBD
95.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.0 | 4.0 | 100000.0 | 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 | = | 100000.0 | nM | 4.0 | Inhibition of human PTP1B | 35930265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Staphylococcus aureus | 3 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Escherichia coli | 2 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Bacillus subtilis | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Bacillus amyloliquefaciens | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Streptococcus agalactiae | 1 |
Data from ChEMBL 36 via Core Engine