Compound Detail

CHEMBL409662

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CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2cc(F)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL409662
Phase	Preclinical
Structure Type	MOL
InChI Key	QFHWIGIQQPTXBG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

430.0

MW (Da)

5.07

ALogP

HBA

HBD

35.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H29ClFN3O
MW	429.97
Aromatic Rings	2
Heavy Atoms	30
NP-Likeness	-1.00

Activity Summary

Ki 14 meas. best 9.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	9.1	9.1	0.8	3
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.71	7.71	19.4	2
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.15	7.15	71.3	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.73	6.73	186.5	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.67	6.67	215.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.45	6.45	358.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.02	6.02	950.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	5.79	5.79	1610.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	5.79	5.79	1610.0	2
D(1A) dopamine receptor CHEMBL2056	Ki	5.47	5.47	3360.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 7	Ki	=	0.79	nM	9.1	Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO ce...	18361484
5-hydroxytryptamine receptor 7	Ki	=	0.79	nM	9.1	Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scint...	21859099
5-hydroxytryptamine receptor 7	Ki	=	0.79	nM	9.1	Antagonist activity at 5-HT7 receptor (unknown origin)	31581003
5-hydroxytryptamine receptor 2A	Ki	=	19.4	nM	7.71	Inhibition of 5HT2A receptor	18361484
5-hydroxytryptamine receptor 2A	Ki	=	19.4	nM	7.71	Binding affinity to 5-HT2A receptor by radioligand binding assay	21859099
Alpha-1A adrenergic receptor	Ki	=	71.3	nM	7.15	Inhibition of adrenergic alpha-1 receptor	18361484
5-hydroxytryptamine receptor 6	Ki	=	186.5	nM	6.73	Inhibition of 5HT6 receptor	18361484
Adrenergic receptor alpha-1	Ki	=	215.0	nM	6.67	Displacement of [3H]prazosin from alpha1-adrenergic receptor in rat frontal cort...	21859099
5-hydroxytryptamine receptor 2C	Ki	=	358.0	nM	6.45	Inhibition of 5HT2C receptor	18361484
D(2) dopamine receptor	Ki	=	950.0	nM	6.02	Inhibition of dopamine D2 receptor	18361484
5-hydroxytryptamine receptor 1A	Ki	=	1610.0	nM	5.79	Inhibition of 5HT1A receptor in rat frontal cortex membrane	18361484
5-hydroxytryptamine receptor 1A	Ki	=	1610.0	nM	5.79	Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membran...	21859099
5-hydroxytryptamine receptor 1A	Ki	=	1610.0	nM	5.79	Antagonist activity at 5-HT1A receptor (unknown origin)	31581003
D(1A) dopamine receptor	Ki	=	3360.0	nM	5.47	Inhibition of dopamine D1 receptor	18361484

Literature References

PubMed	DOI	Target Context	# Activities
18361484	10.1021/jm070279v	5-hydroxytryptamine receptor 1A	3
21859099	10.1021/jm200547z	Plasma	3
21859099	10.1021/jm200547z	Brain	3
21859099	10.1021/jm200547z	Nucleic Acid	3
21859099	10.1021/jm200547z	5-hydroxytryptamine receptor 1A	2
21859099	10.1021/jm200547z	Unchecked	2
21859099	10.1021/jm200547z	Liver microsomes	2
21859099	10.1021/jm200547z	Mus musculus	2
18361484	10.1021/jm070279v	5-hydroxytryptamine receptor 7	2
18361484	10.1021/jm070279v	D(2) dopamine receptor	1
18361484	10.1021/jm070279v	D(1A) dopamine receptor	1
18361484	10.1021/jm070279v	Alpha-1A adrenergic receptor	1
18361484	10.1021/jm070279v	5-hydroxytryptamine receptor 6	1
18361484	10.1021/jm070279v	5-hydroxytryptamine receptor 2C	1
18361484	10.1021/jm070279v	5-hydroxytryptamine receptor 2A	1
21859099	10.1021/jm200547z	Rattus norvegicus	1
18361484	10.1021/jm070279v	Mus musculus	1
18361484	10.1021/jm070279v	Rattus norvegicus	1
21859099	10.1021/jm200547z	Adrenergic receptor alpha-1	1
21859099	10.1021/jm200547z	5-hydroxytryptamine receptor 2A	1

Data from ChEMBL 36 via Core Engine