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Compound Detail

CHEMBL4862632

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COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862632
Phase Preclinical
Structure Type MOL
InChI Key CFRMMCCRNKCUIX-VWLOTQADSA-N
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

542.5
MW (Da)
4.15
ALogP
7
HBA
4
HBD
151.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H26N2O8
MW 542.54
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.11

Activity Summary

IC50 1 meas. best 4.94
Kd 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MecA
CHEMBL6187
 Kd 6.58 6.58 264.0 1
L02
CHEMBL4296457
 IC50 4.94 4.94 11600.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 5.65 10^5/M/s Staphylococcus aureus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MecA Kd = 264.0 nM 6.58 Binding affinity to Staphylococcus aureus PBP2a assessed as equilibrium dissocia... 33811991
L02 IC50 = 11600.0 nM 4.94 Cytotoxicity against human LO2 cells 33811991

Literature References

PubMed DOI Target Context # Activities
33811991 10.1016/j.bmcl.2021.128001 MecA 3
33811991 10.1016/j.bmcl.2021.128001 Staphylococcus aureus 2
33811991 10.1016/j.bmcl.2021.128001 L02 1

Data from ChEMBL 36 via Core Engine