Compound Detail

CHEMBL492327

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Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL492327
Phase	Preclinical
Structure Type	MOL
InChI Key	XAMFWKCBBGLQSI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.6

MW (Da)

4.89

ALogP

HBA

HBD

53.0

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gonadotropin-releasing hormone receptor CHEMBL1855	IC50	8.0	7.82	10.0	2
Gonadotropin-releasing hormone receptor CHEMBL3066	IC50	7.47	7.47	34.0	1
Unchecked CHEMBL612545	IC50	6.52	6.52	300.0	1

Parameter	Value	Units	Species
T1/2	0.15	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Gonadotropin-releasing hormone receptor	IC50	=	10.0	nM	8.0	Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor	19251413
Gonadotropin-releasing hormone receptor	IC50	=	23.0	nM	7.64	Antagonist activity at human recombinant GnRH receptor expressed in HEK293 cells...	19251413
Gonadotropin-releasing hormone receptor	IC50	=	34.0	nM	7.47	Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor	19251413
Unchecked	IC50	=	300.0	nM	6.52	Reduction in leutinizing hormone release in (D-Trp6)-GnRH-stimulated rat primary...	19251413

PubMed	DOI	Target Context	# Activities
19251413	10.1016/j.bmcl.2009.02.043	Gonadotropin-releasing hormone receptor	3
19251413	10.1016/j.bmcl.2009.02.043	Cytochrome P450 2C9	1
19251413	10.1016/j.bmcl.2009.02.043	Cytochrome P450 2D6	1
19251413	10.1016/j.bmcl.2009.02.043	Cytochrome P450 3A4	1
19251413	10.1016/j.bmcl.2009.02.043	Liver microsomes	1
19251413	10.1016/j.bmcl.2009.02.043	No relevant target	1
19251413	10.1016/j.bmcl.2009.02.043	Unchecked	1

Data from ChEMBL 36 via Core Engine