Compound Detail
CHEMBL574391
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL574391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZAKJRHDNDQBMI-VNNAKPRGSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
478.7
MW (Da)
7.31
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.78 | 5.78 | 1650.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.22 | 5.22 | 5990.0 | 1 |
| Glycogen phosphorylase, muscle form CHEMBL4696 | IC50 | 5.11 | 5.11 | 7762.5 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 4.53 | 4.53 | 29470.0 | 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 | = | 1650.0 | nM | 5.78 | Inhibition of GST-tagged human PTP 1B | 19846303 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 5990.0 | nM | 5.22 | Inhibition of GST-tagged human TCPTP | 19846303 |
| Glycogen phosphorylase, muscle form | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... | 21439694 |
| Glycogen phosphorylase, muscle form | IC50 | = | 7762.47 | nM | 5.11 | Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... | 21439694 |
| RAW264.7 | IC50 | = | 29470.0 | nM | 4.53 | Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... | 36701870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32033878 | 10.1016/j.bmc.2019.115229 | Escherichia coli | 3 |
| 21439694 | 10.1016/j.ejmech.2011.02.053 | Glycogen phosphorylase, muscle form | 2 |
| - | 10.1039/C5MD00482A | RAW264.7 | 2 |
| 32033878 | 10.1016/j.bmc.2019.115229 | Pseudomonas aeruginosa | 2 |
| 36701870 | 10.1016/j.bmc.2023.117177 | RAW264.7 | 2 |
| 19846303 | 10.1016/j.bmcl.2009.10.017 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 19846303 | 10.1016/j.bmcl.2009.10.017 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 19846303 | 10.1016/j.bmcl.2009.10.017 | Unchecked | 1 |
| 19846303 | 10.1016/j.bmcl.2009.10.017 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 19846303 | 10.1016/j.bmcl.2009.10.017 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 19846303 | 10.1016/j.bmcl.2009.10.017 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 32033878 | 10.1016/j.bmc.2019.115229 | Burkholderia cepacia | 1 |
| 32033878 | 10.1016/j.bmc.2019.115229 | Salmonella enterica | 1 |
| 36701870 | 10.1016/j.bmc.2023.117177 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine