Compound Detail
CHEMBL4518562
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C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)OC(=O)[C@@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL4518562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRCVSNDNPXUVFE-AGLXQPSFSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
0
Publications
0
Known Names
Molecular Properties
823.9
MW (Da)
1.72
ALogP
10
HBA
4
HBD
205.0
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 6.14
IC50 2 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | EC50 | 6.14 | 5.79 | 720.0 | 2 |
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.33 | 4.33 | 46500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 8.1 | 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 | = | 720.0 | nM | 6.14 | Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate inc... | - |
| ATP-dependent Clp protease proteolytic subunit | EC50 | = | 3600.0 | nM | 5.44 | Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3... | - |
| ATP-dependent Clp protease proteolytic subunit | IC50 | = | 7200.0 | nM | 5.14 | Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichi... | - |
| Vero | IC50 | = | 46500.0 | nM | 4.33 | Cytotoxicity in African green monkey Vero cells assessed as reduction in cell vi... | - |
Data from ChEMBL 36 via Core Engine