Compound Detail

CHEMBL4469712

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Cc1nccnc1N(C(=O)N1CCC(c2ccccc2)CC1)[C@@H]1CCCNC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4469712
Phase	Preclinical
Structure Type	MOL
InChI Key	UQVPGVALXWIBAG-HXUWFJFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.5

MW (Da)

3.34

ALogP

HBA

HBD

61.4

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 5.44

Ki 1 meas. best 4.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
80S Ribosome CHEMBL3987582	IC50	5.44	5.44	3630.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	4.61	4.61	24800.0	1

Parameter	Value	Units	Species
CL	8.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
80S Ribosome	IC50	=	3630.0	nM	5.44	Binding affinity to 80S ribosome in human HeLa cells lysates using human full le...	30482620
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	24800.0	nM	4.61	Binding affinity to human ERG by dofetilide fluorescence polarization binding as...	30482620

PubMed	DOI	Target Context	# Activities
30482620	10.1016/j.bmcl.2018.10.029	ADMET	2
30482620	10.1016/j.bmcl.2018.10.029	80S Ribosome	1
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