Compound Detail

CHEMBL238519

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL238519
Phase	Preclinical
Structure Type	MOL
InChI Key	CDIJUVQEFYLOLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.0

MW (Da)

5.00

ALogP

HBA

HBD

63.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.6	8.6	2.5	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.2	7.2	63.1	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.9	6.9	125.9	1
Beta-1 adrenergic receptor CHEMBL213	Ki	6.4	6.4	398.1	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	6.2	6.2	631.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.0	6.0	1000.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.9	5.9	1258.9	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.8	5.8	1584.9	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	5.8	5.8	1584.9	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.4	5.4	3981.1	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.4	5.4	3981.1	1

Parameter	Value	Units	Species
CL	28.0	mL.min-1.kg-1	Rattus norvegicus
F	43.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	2.512	nM	8.6	Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO...	17129726
Sodium-dependent serotonin transporter	Ki	=	63.1	nM	7.2	Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes	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
Beta-1 adrenergic receptor	Ki	=	398.11	nM	6.4	Binding affinity at adrenergic beta 1 receptor	17129726
5-hydroxytryptamine receptor 1D	Ki	=	630.96	nM	6.2	Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells	17129726
D(3) dopamine receptor	Ki	=	1000.0	nM	6.0	Displacement of [125I]iodosulpiride from human cloned D3 receptor expressed in C...	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 1B	Ki	=	1584.89	nM	5.8	Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells	17129726
5-hydroxytryptamine receptor 2B	Ki	=	1584.89	nM	5.8	Displacement of [3H]5-HT from human cloned 5HT2B receptor expressed in HEK293 ce...	17129726
5-hydroxytryptamine receptor 2A	Ki	=	3981.07	nM	5.4	Displacement of [3H]ketanserin from human cloned 5HT2A receptor expressed in HEK...	17129726
5-hydroxytryptamine receptor 2C	Ki	=	3981.07	nM	5.4	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 2B	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

Data from ChEMBL 36 via Core Engine