Compound Detail
CHEMBL4586239
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COc1ccc(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 | CHEMBL4586239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHLOGNVIFQWMHS-IPEXGAJJSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
773.9
MW (Da)
1.58
ALogP
9
HBA
4
HBD
195.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.1
IC50 1 meas. best 4.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | EC50 | 6.1 | 5.9 | 800.0 | 2 |
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | IC50 | 4.56 | 4.56 | 27700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit | EC50 | = | 800.0 | nM | 6.1 | Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate inc... | - |
| ATP-dependent Clp protease proteolytic subunit | EC50 | = | 2000.0 | nM | 5.7 | Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3... | - |
| ATP-dependent Clp protease proteolytic subunit | IC50 | = | 27700.0 | nM | 4.56 | Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichi... | - |
Data from ChEMBL 36 via Core Engine