Compound Detail

CHEMBL4128250

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COc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4128250
Phase	Preclinical
Structure Type	MOL
InChI Key	OKTGXQMSOIQCTJ-HXUWFJFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

3.96

ALogP

HBA

HBD

54.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.66

Ki 2 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Huh-7 CHEMBL614039	IC50	5.66	5.66	2200.0	1
80S Ribosome CHEMBL3987582	IC50	5.58	5.3325	2630.0	4
Proprotein convertase subtilisin/kexin type 9 CHEMBL2929	IC50	5.35	5.335	4500.0	2
Ribosome CHEMBL613299	IC50	5.32	5.32	4800.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	4.89	4.89	13000.0	2

Parameter	Value	Units	Species
CL	510.0	mL.min-1.g-1	Rattus norvegicus
CL	20.6	mL.min-1.g-1	Homo sapiens
CL	21.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Huh-7	IC50	=	2200.0	nM	5.66	Inhibition of PCSK9 expression in human HuH7 cells after overnight incubation by...	29519739
80S Ribosome	IC50	=	2630.0	nM	5.58	Binding affinity to 80S ribosome in human HuH7 cells harboring pCMV-truncated hu...	29878763
80S Ribosome	IC50	=	2630.0	nM	5.58	Binding affinity to 80S ribosome in human HuH7 cells harboring human PCSK9 (1 to...	30482620
Proprotein convertase subtilisin/kexin type 9	IC50	=	4500.0	nM	5.35	Inhibition of human C-terminal V5 epitope tagged PCSK9 by luciferase reporter as...	33592144
Ribosome	IC50	=	4800.0	nM	5.32	Inhibition of 80s ribosome in CHOK1 cells assessed as reduction in PL-tagged PCS...	31673315
Proprotein convertase subtilisin/kexin type 9	IC50	=	4800.0	nM	5.32	Inhibition of human recombinant full length ProLabel-tagged PCSK9 expressed in C...	30448414
80S Ribosome	IC50	=	8040.0	nM	5.09	Binding affinity to 80S ribosome in human HeLa cells lysates using human full le...	30482620
80S Ribosome	IC50	=	8370.0	nM	5.08	Binding affinity to 80S ribosome in human HuH7 cells assessed as inhibition of P...	29878763
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	13000.0	nM	4.89	Inhibition of dofetilide binding to human ERG by fluorescence polarization assay	29878763
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	13000.0	nM	4.89	Binding affinity to human ERG by dofetilide fluorescence polarization binding as...	30482620

PubMed	DOI	Target Context	# Activities
29878763	10.1021/acs.jmedchem.8b00650	ADMET	3
30448414	10.1016/j.ejmech.2018.11.011	Proprotein convertase subtilisin/kexin type 9	3
29878763	10.1021/acs.jmedchem.8b00650	80S Ribosome	2
30482620	10.1016/j.bmcl.2018.10.029	ADMET	2
30482620	10.1016/j.bmcl.2018.10.029	80S Ribosome	2
33592144	10.1021/acs.jmedchem.0c01746	Proprotein convertase subtilisin/kexin type 9	1
29878763	10.1021/acs.jmedchem.8b00650	No relevant target	1
30448414	10.1016/j.ejmech.2018.11.011	CHO-K1	1
31673315	10.1039/C9MD00263D	Ribosome	1
30482620	10.1016/j.bmcl.2018.10.029	Voltage-gated inwardly rectifying potassium channel KCNH2	1
30482620	10.1016/j.bmcl.2018.10.029	No relevant target	1
29519739	10.1016/j.bmcl.2018.02.046	Huh-7	1
29878763	10.1021/acs.jmedchem.8b00650	Bone marrow cell	1
29878763	10.1021/acs.jmedchem.8b00650	Voltage-gated inwardly rectifying potassium channel KCNH2	1
29878763	10.1021/acs.jmedchem.8b00650	Cytochrome P450 3A4	1
29878763	10.1021/acs.jmedchem.8b00650	Cytochrome P450 2C9	1
29878763	10.1021/acs.jmedchem.8b00650	Cytochrome P450 2D6	1
29878763	10.1021/acs.jmedchem.8b00650	Cytochrome P450 1A2	1

Data from ChEMBL 36 via Core Engine