Compound Detail

CHEMBL4789820

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Cn1cc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@@H]2CNCCO2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4789820
Phase	Preclinical
Structure Type	MOL
InChI Key	HGYKCQUYMKJVQI-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.4

MW (Da)

1.29

ALogP

HBA

HBD

125.6

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	8.7	7.8633	2.0	3
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	IC50	=	2.0	nM	8.7	Caliper Assay: CHK1 kinase activity was measured in a microfluidic assay that mo...	-
Serine/threonine-protein kinase Chk1	IC50	=	3.2	nM	8.49	Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH pep...	27167172
Serine/threonine-protein kinase Chk1	IC50	=	400.0	nM	6.4	Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-indu...	27167172
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	22000.0	nM	4.66	Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by radio...	27167172

PubMed	DOI	Target Context	# Activities
27167172	10.1021/acs.jmedchem.5b01938	Unchecked	2
27167172	10.1021/acs.jmedchem.5b01938	Serine/threonine-protein kinase Chk1	2
27167172	10.1021/acs.jmedchem.5b01938	Voltage-gated inwardly rectifying potassium channel KCNH2	2

Data from ChEMBL 36 via Core Engine