Compound Detail

CHEMBL4743002

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C[C@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743002
Phase	Preclinical
Structure Type	MOL
InChI Key	UCJZOKGUEJUNIO-QMTHXVAHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.0

MW (Da)

2.17

ALogP

HBA

HBD

129.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	7.77	7.66	17.0	2
KYSE-520 cell line CHEMBL612701	IC50	6.13	6.13	740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	17.0	nM	7.77	Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) exp...	32910655
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	28.0	nM	7.55	Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reductio...	32910655
KYSE-520 cell line	IC50	=	740.0	nM	6.13	Antiproliferative activity against human KYSE-520 cells	32910655

PubMed	DOI	Target Context	# Activities
32910655	10.1021/acs.jmedchem.0c01170	No relevant target	3
32910655	10.1021/acs.jmedchem.0c01170	Tyrosine-protein phosphatase non-receptor type 11	2
32910655	10.1021/acs.jmedchem.0c01170	KYSE-520 cell line	1
32910655	10.1021/acs.jmedchem.0c01170	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine