Compound Detail

CHEMBL4088036

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CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4088036
Phase	Preclinical
Structure Type	MOL
InChI Key	ZNVJJQWPIRYVED-UHFFFAOYSA-N
Parent Compound	CHEMBL4117406
Active Moiety	CHEMBL4117406

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.6

MW (Da)

4.14

ALogP

HBA

HBD

71.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.11

Ki 3 meas. best 6.1

Kd 1 meas. best 9.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H1 receptor CHEMBL231	Kd	9.27	9.27	0.5	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	7.11	7.11	77.6	1
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	6.2	6.2	631.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.1	6.1	794.3	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.7	5.7	1995.3	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	5.7	5.7	1995.3	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.4	5.4	4000.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.82	4.82	15000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.51	4.51	31000.0	1

Parameter	Value	Units	Species
AUC	62.0	ng.hr.mL-1	Rattus norvegicus
CL	38.0	mL.min-1.kg-1	Rattus norvegicus
CL	45.0	%	Rattus norvegicus
CL	20.0	mL.min-1.kg-1	Canis lupus familiaris
CL	65.0	%	Canis lupus familiaris
F	4.0	%	Rattus norvegicus
F	9.0	%	Rattus norvegicus
F	5.0	%	Canis lupus familiaris
F	45.0	%	Rattus norvegicus
T1/2	1.8	hr	Rattus norvegicus
T1/2	3.8	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H1 receptor	Kd	=	0.537	nM	9.27	Antagonist activity at human histamine H1 receptor expressed in CHO cells assess...	28958623
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	77.62	nM	7.11	Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 ce...	28958623
Muscarinic acetylcholine receptor M1	IC50	=	630.96	nM	6.2	Displacement of [3H]AF-DX 384 from recombinant human M1 receptor expressed in CH...	28958623
5-hydroxytryptamine receptor 2B	Ki	=	794.33	nM	6.1	Displacement of [3H]mesulergine from recombinant human 5-ht2B expressed in CHO c...	28958623
5-hydroxytryptamine receptor 2C	Ki	=	1995.26	nM	5.7	Displacement of [3H]mesulergine from recombinant human 5-ht2C expressed in CHO c...	28958623
Alpha-1A adrenergic receptor	Ki	=	1995.26	nM	5.7	Displacement of [3H]prazosin from rat salivary gland adrenergic alpha1a receptor	28958623
Cytochrome P450 3A4	IC50	=	4000.0	nM	5.4	Inhibition of human CYP3A4	28958623
Cytochrome P450 2D6	IC50	=	15000.0	nM	4.82	Inhibition of human CYP2D6	28958623
Cytochrome P450 2C9	IC50	=	31000.0	nM	4.51	Inhibition of human CYP2C9	28958623

PubMed	DOI	Target Context	# Activities
28958623	10.1016/j.bmcl.2017.09.020	ADMET	14
28958623	10.1016/j.bmcl.2017.09.020	Rattus norvegicus	9
28958623	10.1016/j.bmcl.2017.09.020	Canis familiaris	5
28958623	10.1016/j.bmcl.2017.09.020	Unchecked	5
28958623	10.1016/j.bmcl.2017.09.020	Liver	4
28958623	10.1016/j.bmcl.2017.09.020	Cavia porcellus	4
28958623	10.1016/j.bmcl.2017.09.020	Plasma	3
28958623	10.1016/j.bmcl.2017.09.020	Cytochrome P450 2C9	3
28958623	10.1016/j.bmcl.2017.09.020	Cytochrome P450 3A4	3
28958623	10.1016/j.bmcl.2017.09.020	Histamine H1 receptor	2
28958623	10.1016/j.bmcl.2017.09.020	Brain	2
28958623	10.1016/j.bmcl.2017.09.020	Heart	1
28958623	10.1016/j.bmcl.2017.09.020	Alpha-1A adrenergic receptor	1
28958623	10.1016/j.bmcl.2017.09.020	5-hydroxytryptamine receptor 2C	1
28958623	10.1016/j.bmcl.2017.09.020	5-hydroxytryptamine receptor 2B	1
28958623	10.1016/j.bmcl.2017.09.020	Salmonella typhimurium	1
28958623	10.1016/j.bmcl.2017.09.020	Cytochrome P450 2D6	1
28958623	10.1016/j.bmcl.2017.09.020	Cytochrome P450 2C19	1
28958623	10.1016/j.bmcl.2017.09.020	Cytochrome P450 1A2	1
28958623	10.1016/j.bmcl.2017.09.020	Hepatic portal vein	1

Data from ChEMBL 36 via Core Engine