Compound Detail
CHEMBL4096939
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CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@]1(C)CCCCCCCCCCCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4096939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRZXQMDKRBKBNK-BXOHVBLJSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
1444.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.08
Kd 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 14-3-3 protein zeta/delta CHEMBL4105899 | Kd | 7.42 | 7.42 | 38.0 | 1 |
| 14-3-3 protein zeta/delta CHEMBL4105899 | IC50 | 6.08 | 5.575 | 830.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 14-3-3 protein zeta/delta | Kd | = | 38.0 | nM | 7.42 | Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr u... | 29028171 |
| 14-3-3 protein zeta/delta | IC50 | = | 830.0 | nM | 6.08 | Inhibition of TAMRA-labeled cRaf peptide binding to 14-3-3zeta (1 to 230 residue... | 29028171 |
| 14-3-3 protein zeta/delta | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of 14-3-3zeta (unknown origin) in human U87 cells assessed as decreas... | 29028171 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29028171 | 10.1021/acs.jmedchem.7b01221 | 14-3-3 protein zeta/delta | 4 |
Data from ChEMBL 36 via Core Engine