Compound Detail
CHEMBL4064631
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Cc1cccc(NC(=O)C[C@@H](C)C(=O)N[C@@H]2C(=O)N3CCCN3Cc3ccccc32)c1
Basic Information
| ChEMBL ID | CHEMBL4064631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAFUTOCNPUPSNE-VGSWGCGISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
2.78
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal peptide peptidase-like 2A CHEMBL4105833 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal peptide peptidase-like 2A | IC50 | = | 70.0 | nM | 7.16 | Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalp... | 29359565 |
| Unchecked | IC50 | = | 610.0 | nM | 6.21 | Inhibition of human gamma-secretase expressed in HEK293 cells using Notch1-VP16-... | 29359565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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