Compound Detail
CHEMBL4520667
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C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc4c(c3)CCN4C)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
Basic Information
| ChEMBL ID | CHEMBL4520667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOOBPXKRHXUQLM-OTYLKXJLSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
798.9
MW (Da)
1.57
ALogP
9
HBA
4
HBD
189.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.96
IC50 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | EC50 | 5.96 | 5.8 | 1100.0 | 2 |
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | IC50 | 5.35 | 5.35 | 4450.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit | EC50 | = | 1100.0 | nM | 5.96 | Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate inc... | - |
| ATP-dependent Clp protease proteolytic subunit | EC50 | = | 2300.0 | nM | 5.64 | Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3... | - |
| ATP-dependent Clp protease proteolytic subunit | IC50 | = | 4450.0 | nM | 5.35 | Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichi... | - |
| Vero | IC50 | = | 76000.0 | nM | 4.12 | Cytotoxicity in African green monkey Vero cells assessed as reduction in cell vi... | - |
Data from ChEMBL 36 via Core Engine