Compound Detail

CHEMBL4746566

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CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4746566
Phase	Preclinical
Structure Type	MOL
InChI Key	BYWYWLKBKIJAAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.9

MW (Da)

4.89

ALogP

HBA

HBD

85.4

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	IC50	9.4	8.1225	0.4	4
Misshapen-like kinase 1 CHEMBL5518	IC50	8.89	8.89	1.3	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	5.72	5.72	1900.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.0	4.0	100000.0	1

Parameter	Value	Units	Species
CL	0.9	mL.min-1.kg-1	Macaca fascicularis
CL	1.5	mL.min-1.kg-1	Canis lupus familiaris
CL	0.76	mL.min-1.kg-1	Rattus norvegicus
CL	8.0	mL.min-1.kg-1	Homo sapiens
Fu	142.0	nM	Rattus norvegicus
Fu	5e-06	-	Rattus norvegicus
T1/2	10.0	hr	Macaca fascicularis
T1/2	2.0	hr	Canis lupus familiaris
T1/2	3.7	hr	Rattus norvegicus
Vd	0.52	L.kg-1	Macaca fascicularis
Vd	0.42	L.kg-1	Canis lupus familiaris
Vd	0.25	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase kinase 4	IC50	=	0.4	nM	9.4	Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 res...	29570292
Misshapen-like kinase 1	IC50	=	1.3	nM	8.89	Inhibition of MINK (unknown origin) in presence of 10 uM ATP	29570292
Mitogen-activated protein kinase kinase kinase kinase 4	IC50	=	6.0	nM	8.22	Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 res...	29570292
Mitogen-activated protein kinase kinase kinase kinase 4	IC50	=	6.0	nM	8.22	Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 res...	29570292
Mitogen-activated protein kinase kinase kinase kinase 4	IC50	=	222.0	nM	6.65	Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TR...	29570292
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	1900.0	nM	5.72	Inhibition of PDE5A1 (unknown origin)	29570292
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	100000.0	nM	4.0	Inhibition of human ERG expressed in HEK293 cells	29570292

PubMed	DOI	Target Context	# Activities
29570292	10.1021/acs.jmedchem.8b00152	ADMET	41
29570292	10.1021/acs.jmedchem.8b00152	Mitogen-activated protein kinase kinase kinase kinase 4	5
29570292	10.1021/acs.jmedchem.8b00152	Cytochrome P450 3A4	4
29570292	10.1021/acs.jmedchem.8b00152	No relevant target	3
29570292	10.1021/acs.jmedchem.8b00152	Unchecked	2
29570292	10.1021/acs.jmedchem.8b00152	Mus musculus	2
29570292	10.1021/acs.jmedchem.8b00152	TRAF2 and NCK-interacting protein kinase	2
29570292	10.1021/acs.jmedchem.8b00152	Misshapen-like kinase 1	2
29570292	10.1021/acs.jmedchem.8b00152	Cytochrome P450 2D6	2
29570292	10.1021/acs.jmedchem.8b00152	Cytochrome P450 1A2	2
29570292	10.1021/acs.jmedchem.8b00152	Cytochrome P450 2C9	2
29570292	10.1021/acs.jmedchem.8b00152	Cytochrome P450 2C8	2
29570292	10.1021/acs.jmedchem.8b00152	cGMP-specific 3',5'-cyclic phosphodiesterase	1
29570292	10.1021/acs.jmedchem.8b00152	Voltage-gated inwardly rectifying potassium channel KCNH2	1
29570292	10.1021/acs.jmedchem.8b00152	5-hydroxytryptamine receptor 1B	1
29570292	10.1021/acs.jmedchem.8b00152	Angiotensin-converting enzyme	1
29570292	10.1021/acs.jmedchem.8b00152	Mitogen-activated protein kinase kinase kinase kinase 2	1
29570292	10.1021/acs.jmedchem.8b00152	Hexokinase-4	1
29570292	10.1021/acs.jmedchem.8b00152	Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma	1

Data from ChEMBL 36 via Core Engine