Compound Detail
CHEMBL4549148
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C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H](C)OC(=O)[C@@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL4549148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWIPTHVBLDXGRY-ACJIGFETSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
837.8
MW (Da)
2.36
ALogP
9
HBA
4
HBD
195.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.11
EC50 1 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit | EC50 | = | 310.0 | nM | 6.51 | Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate inc... | - |
| ATP-dependent Clp protease proteolytic subunit | IC50 | = | 7700.0 | nM | 5.11 | Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichi... | - |
| Vero | IC50 | = | 10500.0 | nM | 4.98 | Cytotoxicity in African green monkey Vero cells assessed as reduction in cell vi... | - |
Data from ChEMBL 36 via Core Engine