Compound Detail
CHEMBL5276260
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C/C=C1/C(=O)N[C@H](OC(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)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](OC(=O)O)CCC(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL5276260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANNIBGOIPJKPQC-MLHFWINUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
857.0
MW (Da)
2.32
ALogP
11
HBA
9
HBD
300.9
PSA (Ų)
0.03
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.4 | 9.585 | 0.0 | 2 |
| Serine/threonine-protein phosphatase 5 CHEMBL3425389 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.04 | nM | 10.4 | Inhibition of PP2A (unknown origin) using [3H]-phosphohistone as substrate by li... | 34156850 |
| Unchecked | IC50 | = | 1.7 | nM | 8.77 | Inhibition of PP1 (unknown origin) using [3H]-phosphohistone as substrate by liq... | 34156850 |
| Serine/threonine-protein phosphatase 5 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of PP5 (unknown origin) using [3H]-phosphohistone as substrate by liq... | 34156850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34156850 | 10.1021/acs.jmedchem.1c00631 | Unchecked | 4 |
| 34156850 | 10.1021/acs.jmedchem.1c00631 | Serine/threonine-protein phosphatase 5 | 1 |
Data from ChEMBL 36 via Core Engine