Compound Detail

CHEMBL1957005

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Cc1nc2ncc(Oc3ccc(Cl)cc3F)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1957005
Phase	Preclinical
Structure Type	MOL
InChI Key	SLLPFGCVLARIOH-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.9

MW (Da)

4.20

ALogP

HBA

HBD

73.1

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.99

Ki 1 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Growth hormone secretagogue receptor type 1 CHEMBL4616	Ki	9.22	9.22	0.6	1
Unchecked CHEMBL612545	IC50	6.99	6.99	102.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.48	4.48	33113.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Growth hormone secretagogue receptor type 1	Ki	=	0.6	nM	9.22	Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a ...	22342626
Unchecked	IC50	=	102.0	nM	6.99	Antagonist activity at mouse GSH-R1a receptor expressed in HEK293 cells assessed...	22342626
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	33113.11	nM	4.48	Inhibition of human Erg by patch clamp assay	22342626

PubMed	DOI	Target Context	# Activities
22342626	10.1016/j.bmcl.2012.01.078	Voltage-gated inwardly rectifying potassium channel KCNH2	2
22342626	10.1016/j.bmcl.2012.01.078	Growth hormone secretagogue receptor type 1	1
22342626	10.1016/j.bmcl.2012.01.078	Unchecked	1

Data from ChEMBL 36 via Core Engine