Compound Detail

CHEMBL4437876

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Cn1c(N2CCC3(CCC[C@H]3N)CC2)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4437876
Phase	Preclinical
Structure Type	MOL
InChI Key	AWCUGJTVKPBYHS-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.4

MW (Da)

3.73

ALogP

HBA

HBD

92.8

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	7.52	7.515	30.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.6	6.6	250.0	1
KYSE-520 cell line CHEMBL612701	IC50	6.33	6.33	465.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	30.0	nM	7.52	Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phos...	30688462
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	31.0	nM	7.51	Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi...	30688462
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	250.0	nM	6.6	Inhibition of human ERG by Q-patch assay	30688462
KYSE-520 cell line	IC50	=	465.0	nM	6.33	Antiproliferative activity against human KYSE520 cells after 24 hrs by Celltiter...	30688462

PubMed	DOI	Target Context	# Activities
30688462	10.1021/acs.jmedchem.8b01725	Tyrosine-protein phosphatase non-receptor type 11	2
30688462	10.1021/acs.jmedchem.8b01725	KYSE-520 cell line	1
30688462	10.1021/acs.jmedchem.8b01725	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine