Compound Detail

CHEMBL1287827

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Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)[C@@H](C)C3)cccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1287827
Phase	Preclinical
Structure Type	MOL
InChI Key	DEGNGOWCMPZWDE-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.6

MW (Da)

4.15

ALogP

HBA

HBD

41.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.6	8.6	2.5	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.5	8.5	3.2	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	8.3	8.3	5.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.4	6.4	398.1	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	5.3	5.3	5011.9	1

Parameter	Value	Units	Species
CL	1.5	mL.min-1.g-1	Homo sapiens
CL	0.7	mL.min-1.g-1	Rattus norvegicus
CL	32.0	mL.min-1.kg-1	Rattus norvegicus
F	12.0	%	Rattus norvegicus
T1/2	0.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	2.512	nM	8.6	Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtra...	20951584
5-hydroxytryptamine receptor 1A	Ki	=	3.162	nM	8.5	Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed ...	20951584
5-hydroxytryptamine receptor 1D	Ki	=	5.012	nM	8.3	Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as ...	20951584
5-hydroxytryptamine receptor 1B	Ki	=	398.11	nM	6.4	Antagonist activity at human 5-HT1B receptor expressed in CHO cells assessed as ...	20951584
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	5011.87	nM	5.3	Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximit...	20951584

PubMed	DOI	Target Context	# Activities
20951584	10.1016/j.bmcl.2010.09.085	Rattus norvegicus	4
20951584	10.1016/j.bmcl.2010.09.085	Liver microsomes	2
20951584	10.1016/j.bmcl.2010.09.085	5-hydroxytryptamine receptor 1A	2
20951584	10.1016/j.bmcl.2010.09.085	5-hydroxytryptamine receptor 1B	2
20951584	10.1016/j.bmcl.2010.09.085	5-hydroxytryptamine receptor 1D	2
20951584	10.1016/j.bmcl.2010.09.085	ADMET	1
20951584	10.1016/j.bmcl.2010.09.085	Sodium-dependent serotonin transporter	1
20951584	10.1016/j.bmcl.2010.09.085	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine