Compound Detail

CHEMBL4566585

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CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4566585
Phase	Preclinical
Structure Type	MOL
InChI Key	QAOILFZLKHORKF-DWKLSMNSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

819.0

MW (Da)

-0.77

ALogP

HBA

HBD

298.1

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.3	7.8033	5.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	5.05	nM	8.3	Inhibition of AgrC-1 in Staphylococcus aureus AH1677 incubated for 24 hrs by flu...	31658413
Unchecked	IC50	=	5.63	nM	8.25	Inhibition of AgrC-2 in Staphylococcus aureus AH430 incubated for 24 hrs by fluo...	31658413
Unchecked	IC50	=	6.0	nM	8.22	Inhibition of AgrC-2 in Staphylococcus aureus RN9372 incubated for 60 to 90 mins...	31658413
Unchecked	IC50	=	8.53	nM	8.07	Inhibition of AgrC-4 in Staphylococcus aureus AH1872 incubated for 24 hrs by flu...	31658413
Unchecked	IC50	=	70.0	nM	7.16	Inhibition of AgrC-1 in Staphylococcus aureus RN9222 incubated for 60 to 90 mins...	31658413
Unchecked	IC50	=	150.0	nM	6.82	Agonist activity at AgrC-4 in Staphylococcus aureus RN9371 incubated for 60 to 9...	31658413

PubMed	DOI	Target Context	# Activities
31658413	10.1021/acs.jmedchem.9b00798	Unchecked	7
31658413	10.1021/acs.jmedchem.9b00798	No relevant target	1

Data from ChEMBL 36 via Core Engine