Compound Detail

CHEMBL4286992

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C=C(C)C(O)CC/C(C)=C/Cc1c(O)ccc(C(=O)CC(O)c2ccc(O)cc2)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4286992
Phase	Preclinical
Structure Type	MOL
InChI Key	GKHNYUTUXQWYDQ-AYSLTRBKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

4.32

ALogP

HBA

HBD

118.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.4

Kd 1 meas. best 5.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.4	5.385	4000.0	2
Histidine protein kinase SaeS CHEMBL4295597	Kd	5.17	5.17	6800.0	1
HeLa CHEMBL399	IC50	4.54	4.54	28940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4000.0	nM	5.4	Inhibition of Staphylococcus aureus USA300 SaeRS expressed in Escherichia coli B...	30388007
Unchecked	IC50	=	4300.0	nM	5.37	Inhibition of Staphylococcus aureus USA300 GFP-fused SaeRS after 8 hrs by fluore...	30388007
Histidine protein kinase SaeS	Kd	=	6800.0	nM	5.17	Binding affinity to Staphylococcus aureus SaeS kinase domain after 15 mins by fl...	30388007
HeLa	IC50	=	28940.0	nM	4.54	Cytotoxicity against human HeLa cells assessed as reduction in cell survival aft...	30388007

PubMed	DOI	Target Context	# Activities
30388007	10.1021/acs.jmedchem.8b01012	Staphylococcus aureus	10
30388007	10.1021/acs.jmedchem.8b01012	Unchecked	10
30388007	10.1021/acs.jmedchem.8b01012	Histidine protein kinase SaeS	6
30388007	10.1021/acs.jmedchem.8b01012	HeLa	3
30388007	10.1021/acs.jmedchem.8b01012	Receptor-histidine kinase AgrC	1

Data from ChEMBL 36 via Core Engine