Compound Detail

CHEMBL393539

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Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(F)cc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL393539
Phase	Preclinical
Structure Type	MOL
InChI Key	NNKWTFPUEFVMKD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.5

MW (Da)

4.49

ALogP

HBA

HBD

63.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.8	8.8	1.6	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.6	7.6	25.1	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	7.0	7.0	100.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.9	6.9	125.9	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.4	6.4	398.1	1
D(3) dopamine receptor CHEMBL234	Ki	6.1	6.1	794.3	1
Beta-1 adrenergic receptor CHEMBL213	Ki	5.9	5.9	1258.9	1
D(2) dopamine receptor CHEMBL217	Ki	5.9	5.9	1258.9	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.7	5.7	1995.3	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.6	5.6	2511.9	1

Parameter	Value	Units	Species
CL	27.0	mL.min-1.kg-1	Rattus norvegicus
F	39.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.585	nM	8.8	Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO...	17129726
Sodium-dependent serotonin transporter	Ki	=	25.12	nM	7.6	Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes	17129726
5-hydroxytryptamine receptor 1D	Ki	=	100.0	nM	7.0	Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells	17129726
5-hydroxytryptamine receptor 7	Ki	=	125.89	nM	6.9	Displacement of [3H]5CT from human cloned 5HT7a receptor expressed in HEK293 cel...	17129726
5-hydroxytryptamine receptor 1B	Ki	=	398.11	nM	6.4	Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells	17129726
D(3) dopamine receptor	Ki	=	794.33	nM	6.1	Displacement of [125I]iodosulpiride from human cloned D3 receptor expressed in C...	17129726
Beta-1 adrenergic receptor	Ki	=	1258.93	nM	5.9	Binding affinity at adrenergic beta 1 receptor	17129726
D(2) dopamine receptor	Ki	=	1258.93	nM	5.9	Displacement of [125I]iodosulpiride from human cloned D2 receptor expressed in C...	17129726
5-hydroxytryptamine receptor 2A	Ki	=	1995.26	nM	5.7	Displacement of [3H]ketanserin from human cloned 5HT2A receptor expressed in HEK...	17129726
5-hydroxytryptamine receptor 2C	Ki	=	2511.89	nM	5.6	Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HE...	17129726

PubMed	DOI	Target Context	# Activities
17129726	10.1016/j.bmcl.2006.11.031	Rattus norvegicus	2
17129726	10.1016/j.bmcl.2006.11.031	5-hydroxytryptamine receptor 1A	1
17129726	10.1016/j.bmcl.2006.11.031	5-hydroxytryptamine receptor 1B	1
17129726	10.1016/j.bmcl.2006.11.031	5-hydroxytryptamine receptor 1D	1
17129726	10.1016/j.bmcl.2006.11.031	Sodium-dependent serotonin transporter	1
17129726	10.1016/j.bmcl.2006.11.031	5-hydroxytryptamine receptor 2A	1
17129726	10.1016/j.bmcl.2006.11.031	5-hydroxytryptamine receptor 2C	1
17129726	10.1016/j.bmcl.2006.11.031	5-hydroxytryptamine receptor 6	1
17129726	10.1016/j.bmcl.2006.11.031	5-hydroxytryptamine receptor 7	1
17129726	10.1016/j.bmcl.2006.11.031	Beta-1 adrenergic receptor	1
17129726	10.1016/j.bmcl.2006.11.031	D(2) dopamine receptor	1
17129726	10.1016/j.bmcl.2006.11.031	D(3) dopamine receptor	1
17129726	10.1016/j.bmcl.2006.11.031	Nucleic Acid	1

Data from ChEMBL 36 via Core Engine