Compound Detail

CHEMBL4461497

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CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4461497
Phase	Preclinical
Structure Type	MOL
InChI Key	ZUBOOCCOALVOHE-CWUAZLTLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2056.4

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C89H146N28O24S2
MW	2056.45

Activity Summary

IC50 2 meas. best 7.7

Kd 1 meas. best 7.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Eukaryotic translation initiation factor 4E CHEMBL4848	Kd	7.77	7.77	17.0	1
Eukaryotic translation initiation factor 4E/Eukaryotic translation initiation factor 4E-binding protein 1 CHEMBL4296088	IC50	7.7	7.7	20.1	1
Eukaryotic translation initiation factor 4E CHEMBL4848	IC50	7.22	7.22	60.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ka	0.4	10'6/M/s	Homo sapiens
Ka	0.82	10'6/M/s	Homo sapiens
Ka	0.9	10'6/M/s	Homo sapiens
Ka	0.63	10^-6/M/s	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Eukaryotic translation initiation factor 4E	Kd	=	17.0	nM	7.77	Binding affinity to recombinant human 10His-tagged eIF4E expressed in Escherichi...	32739551
Eukaryotic translation initiation factor 4E/Eukaryotic translation initiation factor 4E-binding protein 1	IC50	=	20.1	nM	7.7	Inhibition of Halo-tagged biotinylated human eIF4E expressed in Escherichia coli...	31033289
Eukaryotic translation initiation factor 4E	IC50	=	60.0	nM	7.22	Inhibition of recombinant human 10His-tagged eIF4E expressed in Escherichia coli...	32739551

Literature References

PubMed	DOI	Target Context	# Activities
31033289	10.1021/acs.jmedchem.9b00068	Eukaryotic translation initiation factor 4E	9
32739551	10.1016/j.ejmech.2020.112655	Eukaryotic translation initiation factor 4E	4
31033289	10.1021/acs.jmedchem.9b00068	Eukaryotic translation initiation factor 4E/Eukaryotic translation initiation factor 4E-binding protein 1	1

Data from ChEMBL 36 via Core Engine