Compound Detail
CHEMBL2316899
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C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#Cc1c(-c2ccccc2)oc2cc(O)c(C(=O)O)cc12
Basic Information
| ChEMBL ID | CHEMBL2316899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZSSFAYNTILHTH-MTOANQJASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
7.12
ALogP
5
HBA
3
HBD
108.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.29 | 5.29 | 5090.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 4.91 | 4.91 | 12200.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5090.0 | nM | 5.29 | Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin... | 23305444 |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 12200.0 | nM | 4.91 | Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs... | 23305444 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub... | 23305444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23305444 | 10.1021/jm301781p | Dual specificity protein phosphatase 3 | 1 |
| 23305444 | 10.1021/jm301781p | Receptor-type tyrosine-protein phosphatase C | 1 |
| 23305444 | 10.1021/jm301781p | Tyrosine-protein phosphatase non-receptor type 9 | 1 |
| 23305444 | 10.1021/jm301781p | Tyrosine-protein phosphatase non-receptor type 22 | 1 |
| 23305444 | 10.1021/jm301781p | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 23305444 | 10.1021/jm301781p | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 23305444 | 10.1021/jm301781p | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 23305444 | 10.1021/jm301781p | Low molecular weight protein-tyrosine phosphatase A | 1 |
| 23305444 | 10.1021/jm301781p | Unchecked | 1 |
| 23305444 | 10.1021/jm301781p | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine