Compound Detail

CHEMBL4299436

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2C[C@@](C)(N)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4299436
Phase	Preclinical
Structure Type	MOL
InChI Key	MYPYJXKWCTUITO-QNGVYHNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1449.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C66H75Cl2N9O24
MW	1449.27

Activity Summary

EC50 5 meas. best 6.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Staphylococcus aureus CHEMBL352	EC50	6.77	6.735	170.0	2
Enterococcus faecium CHEMBL357	EC50	6.52	6.52	300.0	1
Acinetobacter baumannii CHEMBL614425	EC50	4.77	4.77	17000.0	1
Pseudomonas aeruginosa CHEMBL348	EC50	4.13	4.13	74000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ka	5.0	10'2/M	Not specified
Ka	1.0	10'5/M	Not specified

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Staphylococcus aureus	EC50	=	170.0	nM	6.77	Antibacterial activity against methicillin resistant Staphylococcus aureus subsp...	27184767
Staphylococcus aureus	EC50	=	200.0	nM	6.7	Antibacterial activity against multidrug resistant Staphylococcus aureus subsp. ...	27184767
Enterococcus faecium	EC50	=	300.0	nM	6.52	Antibacterial activity against multidrug resistant Enterococcus faecium NCTC 717...	27184767
Acinetobacter baumannii	EC50	=	17000.0	nM	4.77	Antibacterial activity against multidrug resistant Acinetobacter baumannii 2208 ...	27184767
Pseudomonas aeruginosa	EC50	=	74000.0	nM	4.13	Antibacterial activity against multidrug resistant Pseudomonas aeruginosa NCTC 1...	27184767

Literature References

PubMed	DOI	Target Context	# Activities
27187739	10.1021/acs.jmedchem.6b00233	Staphylococcus aureus	16
27048775	10.1016/j.bmc.2016.03.053	Staphylococcus aureus	11
27018907	10.1021/acs.jmedchem.5b02004	Staphylococcus aureus	9
26512731	10.1021/acs.jnatprod.5b00576	Staphylococcus aureus	7
27088777	10.1021/acs.jmedchem.6b00372	Staphylococcus aureus	7
26525861	10.1016/j.bmcl.2015.10.083	Staphylococcus aureus	6
26703794	10.1016/j.ejmech.2015.11.032	Staphylococcus aureus	6
26734854	10.1021/acs.jmedchem.5b01593	Klebsiella pneumoniae	5
27018907	10.1021/acs.jmedchem.5b02004	Staphylococcus epidermidis	4
27184767	10.1016/j.bmcl.2016.04.089	Staphylococcus aureus	4
27048775	10.1016/j.bmc.2016.03.053	Klebsiella pneumoniae	3
26734854	10.1021/acs.jmedchem.5b01593	Pseudomonas aeruginosa	3
26818454	10.1021/acs.jmedchem.5b01451	Staphylococcus aureus	3
26995530	10.1016/j.bmcl.2016.03.033	Staphylococcus aureus	3
27018907	10.1021/acs.jmedchem.5b02004	Enterococcus faecium	3
26512731	10.1021/acs.jnatprod.5b00576	Enterococcus faecium	2
26469557	10.1021/acs.jnatprod.5b00721	Enterococcus faecalis	2
26512731	10.1021/acs.jnatprod.5b00576	Streptococcus pneumoniae	2
26525861	10.1016/j.bmcl.2015.10.083	Enterococcus faecium	2
26525861	10.1016/j.bmcl.2015.10.083	Unchecked	2

Data from ChEMBL 36 via Core Engine