Compound Detail

CHEMBL4534859

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O=C(N1CCC(c2ccccc2)CC1)N(c1nccc2ccccc12)[C@@H]1CCCNC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4534859
Phase	Preclinical
Structure Type	MOL
InChI Key	FHNAVVLSBMZVLV-HSZRJFAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.6

MW (Da)

4.79

ALogP

HBA

HBD

48.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.81

Ki 1 meas. best 5.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
80S Ribosome CHEMBL3987582	IC50	5.81	5.785	1540.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	5.39	5.39	4100.0	1
Bone marrow cell CHEMBL4296515	IC50	4.9	4.9	12700.0	1

Parameter	Value	Units	Species
CL	13.9	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
80S Ribosome	IC50	=	1540.0	nM	5.81	Binding affinity to 80S ribosome in human HeLa cells lysates using human full le...	30482620
80S Ribosome	IC50	=	1730.0	nM	5.76	Binding affinity to 80S ribosome in human HuH7 cells harboring human PCSK9 (1 to...	30482620
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	4100.0	nM	5.39	Binding affinity to human ERG by dofetilide fluorescence polarization binding as...	30482620
Bone marrow cell	IC50	=	12700.0	nM	4.9	Cytotoxicity against rat bone marrow cells assessed as reduction in cell viabili...	30482620

PubMed	DOI	Target Context	# Activities
30482620	10.1016/j.bmcl.2018.10.029	80S Ribosome	2
30482620	10.1016/j.bmcl.2018.10.029	ADMET	2
30482620	10.1016/j.bmcl.2018.10.029	No relevant target	1
30482620	10.1016/j.bmcl.2018.10.029	Bone marrow cell	1
30482620	10.1016/j.bmcl.2018.10.029	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine