Compound Detail
CHEMBL255473
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL255473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTVCWQUNPMKMER-BQYLNSIHSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
809.0
MW (Da)
4.53
ALogP
9
HBA
6
HBD
210.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.28 | 6.99 | 5.3 | 2 |
| Signal peptide peptidase-like 2A CHEMBL4105833 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Gamma-secretase CHEMBL2094135 | IC50 | 8.06 | 6.875 | 8.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5.3 | nM | 8.28 | Displacement of [3H]L685458 from human SPP expressed in HEK293 cells | 17932033 |
| Signal peptide peptidase-like 2A | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalp... | 29359565 |
| Gamma-secretase | IC50 | = | 8.7 | nM | 8.06 | Displacement of [3H]L685458 from gamma-secretase in human THP1 cells | 17932033 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of SPP expressed in HEK293 cells in presence of Prl-PP peptide after ... | 17932033 |
| Gamma-secretase | IC50 | = | 2060.0 | nM | 5.69 | Displacement of [3H]IN973 from gamma-secretase in human THP1 cells | 17932033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17932033 | 10.1074/jbc.m707002200 | Unchecked | 2 |
| 17932033 | 10.1074/jbc.m707002200 | Gamma-secretase | 2 |
| 29359565 | 10.1021/acs.jmedchem.7b01371 | Unchecked | 2 |
| 29359565 | 10.1021/acs.jmedchem.7b01371 | Signal peptide peptidase-like 2A | 1 |
Data from ChEMBL 36 via Core Engine