Compound Detail

CHEMBL5183738

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C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5cccc(Cl)c5Cl)c4nc3CO)CC2)[C@@H]1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5183738
Phase	Preclinical
Structure Type	MOL
InChI Key	WRHXPUBAPLIIDL-BBATYDOGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.4

MW (Da)

3.15

ALogP

HBA

HBD

113.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	9.4	8.9333	0.4	3
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.64	6.64	230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	0.4	nM	9.4	Inhibition of human SHP2 assessed as downregulation of PERK level in human KYSE5...	34643390
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	1.0	nM	9.0	Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 ...	34643390
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	4.0	nM	8.4	Enzymatic Assay: Phosphatase activity of full length wild-type PTPN11(PTPN11-WT)...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	230.0	nM	6.64	Inhibition of hERG ion channel incubated for 3 hrs by fluorescence polarization ...	34643390

PubMed	DOI	Target Context	# Activities
34643390	10.1021/acs.jmedchem.1c01132	Tyrosine-protein phosphatase non-receptor type 11	2
34643390	10.1021/acs.jmedchem.1c01132	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine