Compound Detail
CHEMBL17060
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C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC2CCCCC2)C(=O)C[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL17060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPMPCOOGTVNIGK-HCYOLMKWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
949.2
MW (Da)
3.60
ALogP
10
HBA
7
HBD
266.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| Serine-threonine protein phosphatase 2A regulatory subunit CHEMBL2669 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.52 | nM | 9.28 | Inhibition of microcystin analogues to catalytic subunits of Serine/threonine pr... | 11881984 |
| Serine-threonine protein phosphatase 2A regulatory subunit | IC50 | = | 3.4 | nM | 8.47 | Inhibition of microcystin analogues to catalytic subunits of Serine/threonine pr... | 11881984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881984 | 10.1021/jm010066k | Unchecked | 1 |
| 11881984 | 10.1021/jm010066k | Serine-threonine protein phosphatase 2A regulatory subunit | 1 |
Data from ChEMBL 36 via Core Engine