Compound Detail

CHEMBL4246655

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O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4246655
Phase	Preclinical
Structure Type	MOL
InChI Key	VKVJQSCYLIOFEN-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

507.7

MW (Da)

4.21

ALogP

HBA

HBD

69.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.85

IC50 3 meas. best 4.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL217	Ki	9.85	9.85	0.1	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	8.05	8.05	9.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.89	7.89	13.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.43	7.43	37.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.5	6.5	313.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.64	4.64	23000.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.3	4.3	50000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.0	4.0	100000.0	1

Parameter	Value	Units	Species
CL	1.73	mL.min-1.g-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Ki	=	0.14	nM	9.85	Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membran...	29407591
5-hydroxytryptamine receptor 7	Ki	=	9.0	nM	8.05	Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes a...	29407591
5-hydroxytryptamine receptor 2A	Ki	=	13.0	nM	7.89	Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell memb...	29407591
5-hydroxytryptamine receptor 1A	Ki	=	37.0	nM	7.43	Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membr...	29407591
5-hydroxytryptamine receptor 6	Ki	=	313.0	nM	6.5	Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes af...	29407591
Cytochrome P450 3A4	IC50	=	23000.0	nM	4.64	Inhibition of human supersome CYP3A4 using testosterone as substrate assessed as...	29407591
Cytochrome P450 2C19	IC50	=	50000.0	nM	4.3	Inhibition of human supersome CYP2C19 using perazine as substrate assessed as pe...	29407591
Cytochrome P450 2C9	IC50	=	100000.0	nM	4.0	Inhibition of human supersome CYP2C9 using diclofenac as substrate assessed as d...	29407591

PubMed	DOI	Target Context	# Activities
29407591	10.1016/j.ejmech.2018.01.002	Cavia porcellus	49
29407591	10.1016/j.ejmech.2018.01.002	Rattus norvegicus	10
29407591	10.1016/j.ejmech.2018.01.002	ADMET	10
29407591	10.1016/j.ejmech.2018.01.002	5-hydroxytryptamine receptor 1A	4
29407591	10.1016/j.ejmech.2018.01.002	D(2) dopamine receptor	3
29407591	10.1016/j.ejmech.2018.01.002	5-hydroxytryptamine receptor 7	3
29407591	10.1016/j.ejmech.2018.01.002	5-hydroxytryptamine receptor 6	3
29407591	10.1016/j.ejmech.2018.01.002	5-hydroxytryptamine receptor 2A	3
29407591	10.1016/j.ejmech.2018.01.002	D(3) dopamine receptor	2
29407591	10.1016/j.ejmech.2018.01.002	Cytochrome P450 2D6	1
29407591	10.1016/j.ejmech.2018.01.002	Cytochrome P450 2C19	1
29407591	10.1016/j.ejmech.2018.01.002	Cytochrome P450 2C9	1
29407591	10.1016/j.ejmech.2018.01.002	Cytochrome P450 1A2	1
29407591	10.1016/j.ejmech.2018.01.002	Cytochrome P450 3A4	1
29407591	10.1016/j.ejmech.2018.01.002	5-hydroxytryptamine receptor 2B	1
29407591	10.1016/j.ejmech.2018.01.002	Voltage-gated inwardly rectifying potassium channel KCNH2	1
29407591	10.1016/j.ejmech.2018.01.002	Unchecked	1

Data from ChEMBL 36 via Core Engine