Compound Detail
CHEMBL421377
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C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[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 | CHEMBL421377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIAQQISRBBDJIM-DRSCAGMXSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
910.1
MW (Da)
1.58
ALogP
10
HBA
8
HBD
278.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein phosphatase 1B CHEMBL2845 | IC50 | 9.52 | 9.02 | 0.3 | 2 |
| Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform CHEMBL3862 | IC50 | 9.52 | 9.02 | 0.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein phosphatase 1B | IC50 | = | 0.3 | nM | 9.52 | Inhibitory concentration against protein phosphatase 1 (PP1) using phosphorylase... | 14611855 |
| Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform | IC50 | = | 0.3 | nM | 9.52 | Inhibitory concentration against protein phosphatase 2A (PP2A) using phosphoryla... | 14611855 |
| Protein phosphatase 1B | IC50 | = | 3.0 | nM | 8.52 | Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay | 14611855 |
| Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform | IC50 | = | 3.0 | nM | 8.52 | Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay | 14611855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80388-1 | Unchecked | 4 |
| 14611855 | 10.1016/s0960-894x(03)00588-2 | Protein phosphatase 1B | 2 |
| 14611855 | 10.1016/s0960-894x(03)00588-2 | Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform | 2 |
| 14611855 | 10.1016/s0960-894x(03)00588-2 | Unchecked | 1 |
| 14611855 | 10.1016/s0960-894x(03)00588-2 | Protein phosphatase 1A | 1 |
Data from ChEMBL 36 via Core Engine