Compound Detail

CHEMBL4087906

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O=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cccnc2)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4087906
Phase	Preclinical
Structure Type	MOL
InChI Key	LJDCIVDNJQNMRY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.4

MW (Da)

1.36

ALogP

HBA

HBD

108.4

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.92

Kd 2 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein-serine O-palmitoleoyltransferase porcupine CHEMBL1255163	IC50	7.92	7.92	12.0	1
Stefin-3 CHEMBL5291583	IC50	7.92	7.92	12.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	5.89	5.89	1300.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.68	5.68	2100.0	1
Serine/threonine-protein kinase RIO2 CHEMBL6000	Kd	5.13	5.13	7400.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.08	5.08	8400.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.08	5.08	8400.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.32	4.32	48000.0	1

Parameter	Value	Units	Species
AUC	81171.0	ng.hr.mL-1	Rattus norvegicus
AUC	12663.0	ng.hr.mL-1	Mus musculus
CL	24.0	mL.min-1.g-1	Mus musculus
CL	18.0	mL.min-1.g-1	Homo sapiens
CL	6.5	mL.min-1.kg-1	Mus musculus
Cmax	42702.07	nM	Rattus norvegicus
Cmax	9967.11	nM	Mus musculus
F	81.0	%	Rattus norvegicus
F	100.0	%	Mus musculus
F	81.0	%	Mus musculus
T1/2	1.6	hr	Rattus norvegicus
T1/2	1.48	hr	Mus musculus
Tmax	0.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein-serine O-palmitoleoyltransferase porcupine	IC50	=	12.0	nM	7.92	Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 p...	28671458
Stefin-3	IC50	=	12.0	nM	7.92	Inhibition of mouse STF3A	33822624
Dual specificity mitogen-activated protein kinase kinase 5	Kd	=	1300.0	nM	5.89	Inhibition of partial length human MEK5 expressed in mammalian expression system...	28671458
Cytochrome P450 3A4	IC50	=	2100.0	nM	5.68	Inhibition of CYP3A4 (unknown origin)	28671458
Serine/threonine-protein kinase RIO2	Kd	=	7400.0	nM	5.13	Inhibition of partial length human RIOK2 expressed in mammalian expression syste...	28671458
Cytochrome P450 1A2	IC50	=	8400.0	nM	5.08	Inhibition of CYP1A2 (unknown origin)	28671458
Cytochrome P450 2D6	IC50	=	8400.0	nM	5.08	Inhibition of CYP2D6 (unknown origin)	28671458
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	48000.0	nM	4.32	Inhibition of human ERG by patch clamp assay	28671458

PubMed	DOI	Target Context	# Activities
28671458	10.1021/acs.jmedchem.7b00662	Mus musculus	11
28671458	10.1021/acs.jmedchem.7b00662	Rattus norvegicus	4
28671458	10.1021/acs.jmedchem.7b00662	Protein-serine O-palmitoleoyltransferase porcupine	2
28671458	10.1021/acs.jmedchem.7b00662	No relevant target	2
28671458	10.1021/acs.jmedchem.7b00662	Liver	2
28671458	10.1021/acs.jmedchem.7b00662	HT-1080	1
33822624	10.1021/acs.jmedchem.0c01799	ADMET	1
33822624	10.1021/acs.jmedchem.0c01799	Stefin-3	1
28671458	10.1021/acs.jmedchem.7b00662	Cytochrome P450 2D6	1
28671458	10.1021/acs.jmedchem.7b00662	Salmonella typhimurium	1
28671458	10.1021/acs.jmedchem.7b00662	Cytochrome P450 2E1	1
28671458	10.1021/acs.jmedchem.7b00662	Cytochrome P450 2B6	1
28671458	10.1021/acs.jmedchem.7b00662	Cytochrome P450 2A6	1
28671458	10.1021/acs.jmedchem.7b00662	Cytochrome P450 2C19	1
28671458	10.1021/acs.jmedchem.7b00662	Cytochrome P450 2C9	1
28671458	10.1021/acs.jmedchem.7b00662	Cytochrome P450 1A2	1
28671458	10.1021/acs.jmedchem.7b00662	Voltage-gated inwardly rectifying potassium channel KCNH2	1
28671458	10.1021/acs.jmedchem.7b00662	ADMET	1
28671458	10.1021/acs.jmedchem.7b00662	Cytochrome P450 3A4	1
28671458	10.1021/acs.jmedchem.7b00662	Dual specificity mitogen-activated protein kinase kinase 5	1

Data from ChEMBL 36 via Core Engine