Compound Detail

CHEMBL1289048

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Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)CC3)cccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1289048
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJRBDUXTOJWXLZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.6

MW (Da)

4.07

ALogP

HBA

HBD

41.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.2

EC50 1 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.2	9.2	0.6	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	8.7	8.7	2.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.9	7.9	12.6	1
5-hydroxytryptamine receptor 1B CHEMBL1898	EC50	7.2	7.2	63.1	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	5.4	5.4	3981.1	1

Parameter	Value	Units	Species
CL	1.5	mL.min-1.g-1	Homo sapiens
CL	2.2	mL.min-1.g-1	Rattus norvegicus
CL	28.0	mL.min-1.kg-1	Rattus norvegicus
F	88.0	%	Rattus norvegicus
T1/2	1.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.631	nM	9.2	Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed ...	20951584
5-hydroxytryptamine receptor 1D	Ki	=	1.995	nM	8.7	Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as ...	20951584
Sodium-dependent serotonin transporter	Ki	=	12.59	nM	7.9	Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtra...	20951584
5-hydroxytryptamine receptor 1B	EC50	=	63.1	nM	7.2	Agonist activity at human 5-HT1B receptor expressed in CHO cells assessed as sti...	20951584
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	3981.07	nM	5.4	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