Compound Detail

CHEMBL341474

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CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL341474
Phase	Preclinical
Structure Type	MOL
InChI Key	RYXJSAHVNPQLMV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

284.3

MW (Da)

2.38

ALogP

HBA

HBD

23.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H17FN4
MW	284.34
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-1.90

Activity Summary

IC50 7 meas. best 9.09

Ki 4 meas. best 9.1

EC50 3 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 3A CHEMBL2411	Ki	9.1	9.095	0.8	2
Serotonin 3 (5-HT3) receptor CHEMBL2094116	IC50	9.09	9.09	0.8	2
Serotonin 3 (5-HT3) receptor CHEMBL2094132	EC50	8.52	8.52	3.0	1
NG108-15 CHEMBL613828	EC50	8.52	8.52	3.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	IC50	6.91	6.91	124.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	6.91	6.91	124.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	6.86	6.86	138.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.86	6.86	138.0	1
5-hydroxytryptamine receptor 3A CHEMBL3666	EC50	6.8	6.8	160.0	1
Rattus norvegicus CHEMBL376	IC50	6.63	6.63	232.0	1
5-hydroxytryptamine receptor 1B CHEMBL3459	IC50	6.43	6.43	371.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	IC50	6.38	6.38	413.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 3A	Ki	=	0.8	nM	9.1	Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate	19425598
Serotonin 3 (5-HT3) receptor	IC50	=	0.81	nM	9.09	Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor from rat cortica...	10543880
Serotonin 3 (5-HT3) receptor	IC50	=	0.81	nM	9.09	Inhibition of [3H]BRL-43694 binding to 5-hydroxytryptamine 3 receptor of rat cor...	9357534
5-hydroxytryptamine receptor 3A	Ki	=	0.81	nM	9.09	Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate	19831400
Serotonin 3 (5-HT3) receptor	EC50	=	3.0	nM	8.52	Effective concentration against 5-Hydroxytryptamine 3 receptor by measuring [14C...	10543880
NG108-15	EC50	=	3.0	nM	8.52	Effective concentration for uptake of [14C]guanidinium on NG108-15 cells	9357534
5-hydroxytryptamine receptor 2A	IC50	=	124.0	nM	6.91	Inhibition of radiolabeled [3H]-Ketanserin ligand binding to 5-hydroxytryptamine...	9357534
5-hydroxytryptamine receptor 2A	Ki	=	124.0	nM	6.91	Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex	19425598
5-hydroxytryptamine receptor 1A	IC50	=	138.0	nM	6.86	Inhibition of radiolabeled [3H]-8-OH-DPAT ligand binding to 5-hydroxytryptamine ...	9357534
5-hydroxytryptamine receptor 1A	Ki	=	138.0	nM	6.86	Displacement of [3H]8-OHDPAT from 5HT1A receptor in rat hippocampus	19425598
5-hydroxytryptamine receptor 3A	EC50	=	160.0	nM	6.8	Agonist activity at 5HT3 receptor in voltage-stimulated guinea pig left atrium a...	19831400
Rattus norvegicus	IC50	=	232.0	nM	6.63	Inhibitory activity for 5-HT uptake was determined using [3H]- Citalopram	9357534
5-hydroxytryptamine receptor 1B	IC50	=	371.0	nM	6.43	Inhibition of radiolabeled [3H]-5-HT ligand binding to 5-hydroxytryptamine 1B re...	9357534
5-hydroxytryptamine receptor 2C	IC50	=	413.0	nM	6.38	Inhibition of radiolabeled [3H]mesulergine ligand binding to 5-hydroxytryptamine...	9357534

Literature References

PubMed	DOI	Target Context	# Activities
19425598	10.1021/jm900018b	5-hydroxytryptamine receptor 3A	5
9357534	10.1021/jm970376w	Serotonin 3 (5-HT3) receptor	3
9357534	10.1021/jm970376w	NG108-15	2
19831400	10.1021/jm901126m	5-hydroxytryptamine receptor 3A	2
19425598	10.1021/jm900018b	Rattus norvegicus	2
10543880	10.1021/jm990151g	Serotonin 3 (5-HT3) receptor	2
9357534	10.1021/jm970376w	5-hydroxytryptamine receptor 4	1
19831400	10.1021/jm901126m	Rattus norvegicus	1
19425598	10.1021/jm900018b	5-hydroxytryptamine receptor 4	1
19425598	10.1021/jm900018b	5-hydroxytryptamine receptor 2A	1
19425598	10.1021/jm900018b	5-hydroxytryptamine receptor 1A	1
9357534	10.1021/jm970376w	Rattus norvegicus	1
9357534	10.1021/jm970376w	5-hydroxytryptamine receptor 2C	1
9357534	10.1021/jm970376w	5-hydroxytryptamine receptor 2A	1
9357534	10.1021/jm970376w	5-hydroxytryptamine receptor 1B	1
9357534	10.1021/jm970376w	5-hydroxytryptamine receptor 1A	1
9357534	10.1021/jm970376w	Unchecked	1
10543880	10.1021/jm990151g	NG108-15	1

Data from ChEMBL 36 via Core Engine