Compound Detail

CHEMBL4107559

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Cc1cnc2c(c1)nnn2-c1ccc(C(=O)N(c2ncccc2Cl)[C@@H]2CCCNC2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4107559
Phase	Preclinical
Structure Type	MOL
InChI Key	UVVXRMZCPKQLAO-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.9

MW (Da)

2.97

ALogP

HBA

HBD

101.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.07

Ki 1 meas. best 5.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
80S Ribosome CHEMBL3987582	IC50	6.07	5.3767	850.0	3
Proprotein convertase subtilisin/kexin type 9 CHEMBL2929	IC50	5.84	5.795	1460.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.44	5.44	3600.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	5.23	5.23	5900.0	1
Bone marrow cell CHEMBL4296515	IC50	4.7	4.635	19920.0	2

Parameter	Value	Units	Species
CL	15.1	mL.min-1.g-1	Rattus norvegicus
CL	9.3	mL.min-1.g-1	Homo sapiens
Cmax	21518.31	nM	Rattus norvegicus
Fu	0.24	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
80S Ribosome	IC50	=	850.0	nM	6.07	Binding affinity to 80S ribosome in human HuH7 cells harboring pCMV-truncated hu...	29878763
80S Ribosome	IC50	=	1370.0	nM	5.86	Binding affinity to 80S ribosome in human HuH7 cells assessed as inhibition of P...	29878763
Proprotein convertase subtilisin/kexin type 9	IC50	=	1460.0	nM	5.84	Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA an...	37379958
Proprotein convertase subtilisin/kexin type 9	IC50	=	1800.0	nM	5.75	AlphaLISA Assay: An in-vitro AlphaLISA assay (Perkin Elmer) was developed in ord...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3600.0	nM	5.44	Inhibition of human ERG by patch clamp method	29878763
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	5900.0	nM	5.23	Inhibition of dofetilide binding to human ERG by fluorescence polarization assay	29878763
Bone marrow cell	IC50	=	19920.0	nM	4.7	Cytotoxicity against rat Bone marrow cell assessed as inhibition of cell growth ...	37379958
Bone marrow cell	IC50	=	27060.0	nM	4.57	Cytotoxicity against rat Bone marrow cell assessed as inhibition of cell growth ...	37379958
80S Ribosome	IC50	=	63000.0	nM	4.2	Displacement of [3H]PF-06446846 from human 80S ribosome	29878763

PubMed	DOI	Target Context	# Activities
29878763	10.1021/acs.jmedchem.8b00650	Rattus norvegicus	9
29878763	10.1021/acs.jmedchem.8b00650	ADMET	7
29878763	10.1021/acs.jmedchem.8b00650	80S Ribosome	3
37379958	10.1016/j.bmcl.2023.129394	Bone marrow cell	2
29878763	10.1021/acs.jmedchem.8b00650	Ribosome	2
29878763	10.1021/acs.jmedchem.8b00650	Voltage-gated inwardly rectifying potassium channel KCNH2	2
29878763	10.1021/acs.jmedchem.8b00650	Unchecked	2
29878763	10.1021/acs.jmedchem.8b00650	Cynomolgus monkey	2
37379958	10.1016/j.bmcl.2023.129394	Unchecked	1
29878763	10.1021/acs.jmedchem.8b00650	No relevant target	1
37379958	10.1016/j.bmcl.2023.129394	Proprotein convertase subtilisin/kexin type 9	1
29878763	10.1021/acs.jmedchem.8b00650	Mus musculus	1
29878763	10.1021/acs.jmedchem.8b00650	Bone marrow cell	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
29878763	10.1021/acs.jmedchem.8b00650	IEC-6	1

Data from ChEMBL 36 via Core Engine