Compound Detail
CHEMBL4563502
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
Basic Information
| ChEMBL ID | CHEMBL4563502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOEOXLPRQWJYIT-SKNLEGNISA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
796.9
MW (Da)
2.07
ALogP
9
HBA
4
HBD
191.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.17
EC50 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | IC50 | 5.17 | 5.17 | 6810.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit | EC50 | = | 3200.0 | nM | 5.5 | Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3... | - |
| ATP-dependent Clp protease proteolytic subunit | IC50 | = | 6810.0 | nM | 5.17 | Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichi... | - |
| Vero | IC50 | = | 90000.0 | nM | 4.05 | Cytotoxicity in African green monkey Vero cells assessed as reduction in cell vi... | - |
Data from ChEMBL 36 via Core Engine