Compound Detail

CHEMBL1290597

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Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4CCC(=O)N5C)CC3)cccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1290597
Phase	Preclinical
Structure Type	MOL
InChI Key	PDLXDQOODGXTSQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.6

MW (Da)

4.13

ALogP

HBA

HBD

39.7

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.2

EC50 1 meas. best 6.4

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	9.0	9.0	1.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.6	7.6	25.1	1
5-hydroxytryptamine receptor 1B CHEMBL1898	EC50	6.4	6.4	398.1	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	6.1	6.1	794.3	1

Parameter	Value	Units	Species
CL	1.3	mL.min-1.g-1	Homo sapiens
CL	1.6	mL.min-1.g-1	Rattus norvegicus
CL	9.0	mL.min-1.kg-1	Rattus norvegicus
F	83.0	%	Rattus norvegicus
T1/2	3.0	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	=	1.0	nM	9.0	Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as ...	20951584
Sodium-dependent serotonin transporter	Ki	=	25.12	nM	7.6	Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtra...	20951584
5-hydroxytryptamine receptor 1B	EC50	=	398.11	nM	6.4	Agonist activity at human 5-HT1B receptor expressed in CHO cells assessed as sti...	20951584
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	794.33	nM	6.1	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