Compound Detail
CHEMBL4567848
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Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4567848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFCNKBNDWQNSIO-OMRDMUBESA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
0
Publications
0
Known Names
Molecular Properties
757.9
MW (Da)
1.88
ALogP
8
HBA
4
HBD
186.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.3
IC50 2 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | EC50 | 6.3 | 5.94 | 500.0 | 2 |
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.96 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit | EC50 | = | 500.0 | nM | 6.3 | Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate inc... | - |
| ATP-dependent Clp protease proteolytic subunit | EC50 | = | 2600.0 | nM | 5.58 | Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3... | - |
| ATP-dependent Clp protease proteolytic subunit | IC50 | = | 7100.0 | nM | 5.15 | Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichi... | - |
| Vero | IC50 | = | 74000.0 | nM | 4.13 | Cytotoxicity in African green monkey Vero cells assessed as reduction in cell vi... | - |
Data from ChEMBL 36 via Core Engine