Compound Detail

CHEMBL4107804

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Cc1cccnc1N(C(=O)c1ccc(-c2cnn3cccnc23)cc1)[C@@H]1CCCNC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4107804
Phase	Preclinical
Structure Type	MOL
InChI Key	BPKFNINHTCLDAF-HXUWFJFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.5

MW (Da)

3.50

ALogP

HBA

HBD

75.4

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.36

EC50 2 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proprotein convertase subtilisin/kexin type 9 CHEMBL2929	IC50	6.36	5.7925	440.0	4
Unchecked CHEMBL612545	EC50	5.43	4.955	3700.0	2
Unchecked CHEMBL612545	IC50	4.87	4.87	13600.0	1
Bone marrow cell CHEMBL4296515	IC50	4.78	4.76	16800.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.25	4.25	56500.0	1

Parameter	Value	Units	Species
CL	43.6	mL.min-1.kg-1	Rattus norvegicus
Cmax	293.33	nM	Rattus norvegicus
Cmax	618.18	nM	Rattus norvegicus
F	20.0	%	Rattus norvegicus
Fu	0.0054	-	Homo sapiens
Fu	0.0032	-	Rattus norvegicus
Fu	0.0037	-	Mus musculus
T1/2	1.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proprotein convertase subtilisin/kexin type 9	IC50	=	440.0	nM	6.36	Cell Free Assay: In order to eliminate the permeability barrier inherent to the ...	-
Proprotein convertase subtilisin/kexin type 9	IC50	=	2200.0	nM	5.66	Inhibition of PCSK9 translation in human THP-1 cells by AlphaLISA assay	35059124
Proprotein convertase subtilisin/kexin type 9	IC50	=	2250.0	nM	5.65	Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA an...	37379958
Proprotein convertase subtilisin/kexin type 9	IC50	=	3200.0	nM	5.5	AlphaLISA Assay: An in-vitro AlphaLISA assay (Perkin Elmer) was developed in ord...	-
Unchecked	EC50	=	3700.0	nM	5.43	Modulation of CD33 pre-mRNA splicing in human K562 cells assessed as induction o...	35059124
Unchecked	IC50	=	13600.0	nM	4.87	Cytotoxicity against human CD34-positive cell assessed as reduction in cell grow...	37379958
Bone marrow cell	IC50	=	16800.0	nM	4.78	Cytotoxicity against rat Bone marrow cell assessed as inhibition of cell growth ...	37379958
Bone marrow cell	IC50	=	18230.0	nM	4.74	Cytotoxicity against rat Bone marrow cell assessed as inhibition of cell growth ...	37379958
Unchecked	EC50	=	33000.0	nM	4.48	Increase in CD33 level in human THP-1 cell surface incubated for 48 to 72 hrs by...	35059124
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	56500.0	nM	4.25	Inhibition of hERG by patch clamp assay	37379958

PubMed	DOI	Target Context	# Activities
37379958	10.1016/j.bmcl.2023.129394	ADMET	17
35059124	10.1021/acsmedchemlett.1c00396	Unchecked	6
37379958	10.1016/j.bmcl.2023.129394	Unchecked	3
37379958	10.1016/j.bmcl.2023.129394	Bone marrow cell	2
35059124	10.1021/acsmedchemlett.1c00396	THP-1	1
35059124	10.1021/acsmedchemlett.1c00396	Proprotein convertase subtilisin/kexin type 9	1
37379958	10.1016/j.bmcl.2023.129394	Proprotein convertase subtilisin/kexin type 9	1
37379958	10.1016/j.bmcl.2023.129394	Voltage-gated inwardly rectifying potassium channel KCNH2	1
37379958	10.1016/j.bmcl.2023.129394	No relevant target	1
37379958	10.1016/j.bmcl.2023.129394	Cytochrome P450 1A2	1
37379958	10.1016/j.bmcl.2023.129394	Cytochrome P450 2D6	1
37379958	10.1016/j.bmcl.2023.129394	Cytochrome P450 2C9	1
37379958	10.1016/j.bmcl.2023.129394	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine