Compound Detail
CHEMBL4562037
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C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(C(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
Basic Information
| ChEMBL ID | CHEMBL4562037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFTBDGMUBLLLQD-SAYJAXGKSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
0
Publications
0
Known Names
Molecular Properties
861.9
MW (Da)
3.26
ALogP
8
HBA
4
HBD
186.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.48
IC50 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | EC50 | 6.48 | 5.99 | 330.0 | 2 |
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.43 | 4.43 | 36800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | 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 | = | 330.0 | nM | 6.48 | Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate inc... | - |
| 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 | = | 5700.0 | nM | 5.24 | Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichi... | - |
| Vero | IC50 | = | 36800.0 | nM | 4.43 | Cytotoxicity in African green monkey Vero cells assessed as reduction in cell vi... | - |
Data from ChEMBL 36 via Core Engine