Compound Detail

CHEMBL4460318

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)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](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4460318
Phase	Preclinical
Structure Type	MOL
InChI Key	KCOCSMJHYWWEFQ-BHEJXMHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1601.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C66H120N32O15
MW	1601.90

Activity Summary

IC50 2 meas. best 4.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.2	4.2	62500.0	1
BE(2)-C CHEMBL4483229	IC50	4.03	4.03	94000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	62500.0	nM	4.2	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31801019
BE(2)-C	IC50	=	94000.0	nM	4.03	Antiproliferative activity against human BE(2)-C cells assessed as reduction in ...	31801019

Literature References

PubMed	DOI	Target Context	# Activities
31801019	10.1021/acs.jmedchem.9b01694	BE(2)-C	7
31801019	10.1021/acs.jmedchem.9b01694	HeLa	7
31801019	10.1021/acs.jmedchem.9b01694	Candida albicans	1
33892275	10.1016/j.ejmech.2021.113447	Staphylococcus aureus	1
33892275	10.1016/j.ejmech.2021.113447	Escherichia coli	1
33892275	10.1016/j.ejmech.2021.113447	Pseudomonas aeruginosa	1

Data from ChEMBL 36 via Core Engine