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Compound Detail

CHEMBL4077423

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O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077423
Phase Preclinical
Structure Type MOL
InChI Key ZKBPYGPSASUVRT-HLIPFELVSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

404.9
MW (Da)
0.99
ALogP
5
HBA
4
HBD
107.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN2O5
MW 404.85
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.23

Activity Summary

EC50 8 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 EC50 6.41 6.0825 389.0 4
Signal transduction protein TRAP
CHEMBL4105947
 EC50 6.41 5.755 390.0 2
Unchecked
CHEMBL612545
 EC50 6.41 5.755 389.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 389.0 nM 6.41 Inhibition of quorum sensing system in methicillin-resistant Staphylococcus aure... 27823882
Signal transduction protein TRAP EC50 = 390.0 nM 6.41 Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as ... 28105272
Staphylococcus aureus EC50 = 389.0 nM 6.41 Potentiation of vancomycin-mediated reduction in CFU per biofilm of Staphylococc... 27507109
Staphylococcus aureus EC50 = 389.0 nM 6.41 Potentiation of vancomycin-mediated reduction in CFU per biofilm of Staphylococc... 27507109
Staphylococcus aureus EC50 = 390.0 nM 6.41 Potentiation of vancomycin-induced antibacterial activity against methicillin re... 35777073
Unchecked EC50 = 7976.0 nM 5.1 Inhibition of quorum sensing system in methicillin-resistant Staphylococcus aure... 27823882
Signal transduction protein TRAP EC50 = 7980.0 nM 5.1 Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as ... 28105272
Staphylococcus aureus EC50 = 7980.0 nM 5.1 Potentiation of vancomycin-induced antibacterial activity against methicillin re... 35777073

Literature References

PubMed DOI Target Context # Activities
27823882 10.1016/j.ejmech.2016.10.056 Unchecked 4
28105272 10.1021/acsmedchemlett.6b00315 Signal transduction protein TRAP 4
27507109 10.1016/j.bmc.2016.07.058 Staphylococcus aureus 2
35777073 10.1021/acs.jmedchem.1c01039 Staphylococcus aureus 2
27823882 10.1016/j.ejmech.2016.10.056 Staphylococcus aureus 1
28105272 10.1021/acsmedchemlett.6b00315 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine