Compound Detail

CHEMBL340873

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Fc1cc2c(c(OCCNCCc3c[nH]c4ccc(F)cc34)c1)OCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL340873
Phase	Preclinical
Structure Type	MOL
InChI Key	DUTGEQMBAUMVEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.4

MW (Da)

3.98

ALogP

HBA

HBD

46.3

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.3

IC50 3 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.3	8.3	5.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.3	8.3	5.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.92	7.92	11.9	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.54	7.53	29.2	2
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	7.1	6.865	79.0	2
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.06	7.06	86.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	5.0	nM	8.3	Binding affinity against serotonin transporter in rat cortical tissues using rad...	15239661
Sodium-dependent serotonin transporter	Ki	=	5.0	nM	8.3	Inhibition of 5HT transporter (unknown origin)	31344615
Adrenergic receptor alpha-1	Ki	=	11.9	nM	7.92	Binding affinity against rat cortical alpha-1 adrenergic receptor labeled with [...	15239661
5-hydroxytryptamine receptor 1A	Ki	=	29.2	nM	7.54	Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe...	15239661
5-hydroxytryptamine receptor 1A	Ki	=	30.0	nM	7.52	Agonist activity at 5HT1A receptor (unknown origin)	31344615
5-hydroxytryptamine receptor 1A	IC50	=	79.0	nM	7.1	Inhibition concentration against binding of radioligand [35S]GTP-gamma-S in CHO ...	15239661
Sodium-dependent serotonin transporter	IC50	=	86.4	nM	7.06	Inhibition concentration against [3H]5-HT uptake by human serotonin transporter ...	15239661
5-hydroxytryptamine receptor 1A	IC50	=	235.0	nM	6.63	Inhibition concentration against 5-hydroxytryptamine 1A receptor using cAMP as r...	15239661

PubMed	DOI	Target Context	# Activities
15239661	10.1021/jm0304010	5-hydroxytryptamine receptor 1A	5
15239661	10.1021/jm0304010	Sodium-dependent serotonin transporter	2
15239661	10.1021/jm0304010	Adrenergic receptor alpha-1	1
31344615	10.1016/j.ejmech.2019.07.019	5-hydroxytryptamine receptor 1A	1
31344615	10.1016/j.ejmech.2019.07.019	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine