Compound Detail
CHEMBL3764224
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CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL3764224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAEUBYUDIYWBPI-HQKUAFLWSA-N |
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
770.9
MW (Da)
1.89
ALogP
8
HBA
3
HBD
174.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.5
IC50 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | IC50 | 7.19 | 7.19 | 64.9 | 1 |
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | EC50 | 6.5 | 5.81 | 320.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.28 | 6.28 | 530.0 | 1 |
| ATP-dependent Clp protease proteolytic subunit CHEMBL1932910 | IC50 | 5.28 | 5.28 | 5230.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.4 | 4.4 | 39700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.13 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | IC50 | = | 64.9 | nM | 7.19 | Antibacterial activity against methicillin-resistant Staphylococcus aureus NRS11... | 30951303 |
| ATP-dependent Clp protease proteolytic subunit | EC50 | = | 320.0 | nM | 6.5 | Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate inc... | - |
| Unchecked | EC50 | = | 530.0 | nM | 6.28 | Activation of Enterococcus faecium TX16(21) ClpP expressed in Escherichia coli B... | 30951303 |
| ATP-dependent Clp protease proteolytic subunit | IC50 | = | 5230.0 | nM | 5.28 | Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichi... | - |
| ATP-dependent Clp protease proteolytic subunit | EC50 | = | 7500.0 | nM | 5.12 | Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3... | - |
| Vero | IC50 | = | 39700.0 | nM | 4.4 | Cytotoxicity in African green monkey Vero cells assessed as reduction in cell vi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30951303 | 10.1021/acs.jmedchem.9b00370 | Staphylococcus aureus | 6 |
| 30951303 | 10.1021/acs.jmedchem.9b00370 | Enterococcus faecalis | 4 |
| 26818454 | 10.1021/acs.jmedchem.5b01451 | Staphylococcus aureus | 3 |
| 26818454 | 10.1021/acs.jmedchem.5b01451 | Neisseria meningitidis | 2 |
| 26818454 | 10.1021/acs.jmedchem.5b01451 | Escherichia coli | 2 |
| 26818454 | 10.1021/acs.jmedchem.5b01451 | Neisseria gonorrhoeae | 1 |
| 26818454 | 10.1021/acs.jmedchem.5b01451 | Pseudomonas aeruginosa | 1 |
| 26818454 | 10.1021/acs.jmedchem.5b01451 | Enterococcus faecalis | 1 |
| 26818454 | 10.1021/acs.jmedchem.5b01451 | Streptococcus pneumoniae | 1 |
| 26818454 | 10.1021/acs.jmedchem.5b01451 | Bacillus subtilis | 1 |
| 26818454 | 10.1021/acs.jmedchem.5b01451 | Listeria innocua | 1 |
| 30951303 | 10.1021/acs.jmedchem.9b00370 | ATP-dependent Clp protease proteolytic subunit | 1 |
| 30951303 | 10.1021/acs.jmedchem.9b00370 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine