Compound Detail

CHEMBL4203932

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OC(CN1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4203932
Phase	Preclinical
Structure Type	MOL
InChI Key	VHQISNDFDYQFIV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.3

MW (Da)

3.85

ALogP

HBA

HBD

26.7

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.62

IC50 1 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.62	8.62	2.4	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	8.49	8.49	3.2	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.47	6.47	340.0	1

Parameter	Value	Units	Species
CL	225.6	mL.min-1.g-1	Rattus norvegicus
T1/2	0.1017	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	2.4	nM	8.62	Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i...	29138029
5-hydroxytryptamine receptor 7	Ki	=	3.2	nM	8.49	Displacement of [3H]-LSD from recombinant human 5-HT7 receptor expressed in CHO ...	29138029
Sodium-dependent serotonin transporter	IC50	=	340.0	nM	6.47	Inhibition of SERT in rat brain synaptosomes assessed as reduction in [3H]-5-HT ...	29138029

PubMed	DOI	Target Context	# Activities
29138029	10.1016/j.bmcl.2017.11.007	Mus musculus	4
29138029	10.1016/j.bmcl.2017.11.007	5-hydroxytryptamine receptor 1A	2
29138029	10.1016/j.bmcl.2017.11.007	5-hydroxytryptamine receptor 7	2
29138029	10.1016/j.bmcl.2017.11.007	Sodium-dependent serotonin transporter	2
29138029	10.1016/j.bmcl.2017.11.007	ADMET	2

Data from ChEMBL 36 via Core Engine