Compound Detail
CHEMBL5175490
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CO[C@@H]1C2Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@@]1(C[C@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL5175490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMKNUYDNDOZDIP-DJDDDMAGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
4.34
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.18 | 4.18 | 66000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 4.1 | 4.1 | 80000.0 | 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 | = | 66000.0 | nM | 4.18 | Inhibition of human PTP1B | 35930265 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 80000.0 | nM | 4.1 | Inhibition of human SHP1 | 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