Compound Detail

CHEMBL4164425

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CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]4C[C@@H](C(=O)NCCN)N(CCCN)C4)N(CCCN)C3)N(CCCN)C2)N(CCCN)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4164425
Phase	Preclinical
Structure Type	MOL
InChI Key	UBSPWFOSWREWQV-WWSDOYNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1680.1

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C76H138N30O13
MW	1680.14

Activity Summary

IC50 10 meas. best 8.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bacillus subtilis CHEMBL359	IC50	8.24	8.24	5.8	1
Pseudomonas aeruginosa CHEMBL348	IC50	8.15	8.15	7.0	1
Staphylococcus epidermidis CHEMBL353	IC50	8.15	8.15	7.0	1
Escherichia coli CHEMBL354	IC50	8.15	8.15	7.0	1
Enterobacter sp. CHEMBL612402	IC50	7.96	7.96	11.0	1
Staphylococcus aureus CHEMBL352	IC50	7.87	7.87	13.4	1
Mycobacterium tuberculosis CHEMBL360	IC50	5.97	5.67	1080.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bacillus subtilis	IC50	=	5.8	nM	8.24	Antibacterial activity against Bacillus subtilis NCIM 2079 after 12 hrs by seria...	29738954
Escherichia coli	IC50	=	7.0	nM	8.15	Antibacterial activity against Escherichia coli NCIM 2688 after 8 hrs by serial ...	29738954
Pseudomonas aeruginosa	IC50	=	7.0	nM	8.15	Antibacterial activity against Pseudomonas aeruginosa NCIM 2036 after 8 hrs by s...	29738954
Staphylococcus epidermidis	IC50	=	7.0	nM	8.15	Antibacterial activity against Staphylococcus epidermidis NCIM 5270 after 12 hrs...	29738954
Enterobacter sp.	IC50	=	11.0	nM	7.96	Antibacterial activity against Enterobacter sp. NCIM 5392 after 8 hrs by serial ...	29738954
Staphylococcus aureus	IC50	=	13.4	nM	7.87	Antibacterial activity against Staphylococcus aureus NCIM 2010 after 12 hrs by s...	29738954
Mycobacterium tuberculosis	IC50	=	1080.0	nM	5.97	Antitubercular activity against multidrug-resistant dormant stage of Mycobacteri...	29738954
Mycobacterium tuberculosis	IC50	=	1420.0	nM	5.85	Antitubercular activity against dormant stage of Mycobacterium tuberculosis H37R...	29738954
Mycobacterium tuberculosis	IC50	=	2800.0	nM	5.55	Antitubercular activity against multidrug-resistant active stage of Mycobacteriu...	29738954
Mycobacterium tuberculosis	IC50	=	4920.0	nM	5.31	Antitubercular activity against active stage of Mycobacterium tuberculosis H37Ra...	29738954

Literature References

PubMed	DOI	Target Context	# Activities
29738954	10.1016/j.ejmech.2018.04.039	Mycobacterium tuberculosis	8
29738954	10.1016/j.ejmech.2018.04.039	Escherichia coli	2
29738954	10.1016/j.ejmech.2018.04.039	Pseudomonas aeruginosa	2
29738954	10.1016/j.ejmech.2018.04.039	Enterobacter sp.	2
29738954	10.1016/j.ejmech.2018.04.039	Bacillus subtilis	2
29738954	10.1016/j.ejmech.2018.04.039	Staphylococcus aureus	2
29738954	10.1016/j.ejmech.2018.04.039	Staphylococcus epidermidis	2
29738954	10.1016/j.ejmech.2018.04.039	HeLa	1

Data from ChEMBL 36 via Core Engine