Compound Detail

CHEMBL441211

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CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)[S+]([O-])C(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL441211
Phase	Preclinical
Structure Type	MOL
InChI Key	KEFJIAHSOLWSII-RUFKGVBESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1567.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C79H100ClN15O15S
MW	1567.28

Activity Summary

IC50 2 meas. best 8.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gonadotropin-releasing hormone receptor CHEMBL1855	IC50	8.92	8.92	1.2	1
Gonadotropin-releasing hormone receptor CHEMBL3066	IC50	8.49	8.49	3.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Gonadotropin-releasing hormone receptor	IC50	=	1.2	nM	8.92	Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibit...	17402723
Gonadotropin-releasing hormone receptor	IC50	=	3.2	nM	8.49	Antagonist activity at rat GnRHR expressed in HEK293 cells assessed as inhibitio...	17402723

Literature References

PubMed	DOI	Target Context	# Activities
17402723	10.1021/jm0613931	Gonadotropin-releasing hormone receptor	2
17402723	10.1021/jm0613931	Unchecked	1
17402723	10.1021/jm0613931	Rattus norvegicus	1
17402723	10.1021/jm0613931	No relevant target	1

Data from ChEMBL 36 via Core Engine