Compound Detail

CHEMBL7143

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COc1ccc2[nH]c(C)c(CCN(C)C)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL7143
Phase	Preclinical
Structure Type	MOL
InChI Key	ACEHBQPPDDGCGZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

232.3

MW (Da)

2.59

ALogP

HBA

HBD

28.3

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H20N2O
MW	232.33
Aromatic Rings	2
Heavy Atoms	17
NP-Likeness	-0.65

Activity Summary

Ki 13 meas. best 7.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	7.22	7.1475	60.0	4
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.84	6.37	145.0	2
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.7	6.7	200.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	6.6	6.6	250.0	1
5-hydroxytryptamine receptor 7 CHEMBL3223	Ki	5.95	5.95	1122.0	1
5-hydroxytryptamine receptor 1E CHEMBL2182	Ki	5.75	5.75	1800.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	5.4	5.4	4020.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.2	5.2	6380.0	1
5-hydroxytryptamine receptor 5A CHEMBL3426	Ki	4.98	4.98	10450.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 6	Ki	=	60.0	nM	7.22	Binding affinity towards human 5-hydroxytryptamine 6 receptor	12825922
5-hydroxytryptamine receptor 6	Ki	=	60.0	nM	7.22	Compound was evaluated for its binding affinity towards human 5-hydroxytryptamin...	10715164
5-hydroxytryptamine receptor 6	Ki	=	80.0	nM	7.1	Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 h...	10715164
5-hydroxytryptamine receptor 6	Ki	=	89.0	nM	7.05	Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 re...	11689074
5-hydroxytryptamine receptor 7	Ki	=	145.0	nM	6.84	Compound was evaluated for its binding affinity towards human 5-hydroxytryptamin...	10715164
5-hydroxytryptamine receptor 1A	Ki	=	200.0	nM	6.7	Compound was evaluated for its binding affinity towards human 5-hydroxytryptamin...	10715164
5-hydroxytryptamine receptor 1D	Ki	=	250.0	nM	6.6	Compound was evaluated for its binding affinity towards human 5-hydroxytryptamin...	10715164
5-hydroxytryptamine receptor 7	Ki	=	1122.02	nM	5.95	Binding affinity at rat 5-hydroxytryptamine 7 receptor.	14640545
5-hydroxytryptamine receptor 7	Ki	=	1260.0	nM	5.9	Binding affinity of compound towards rodent 5-hydroxytryptamine 7 receptor	12825922
5-hydroxytryptamine receptor 1E	Ki	=	1800.0	nM	5.75	Compound was evaluated for its binding affinity towards human 5-hydroxytryptamin...	10715164
5-hydroxytryptamine receptor 2C	Ki	=	4020.0	nM	5.4	Compound was evaluated for its binding affinity towards rat 5-hydroxytryptamine ...	10715164
Sodium-dependent noradrenaline transporter	Ki	=	6380.0	nM	5.2	Compound was evaluated for its binding affinity towards human NET (norepinephrin...	10715164
5-hydroxytryptamine receptor 5A	Ki	=	10450.0	nM	4.98	Compound was evaluated for its binding affinity towards human 5-hydroxytryptamin...	10715164

Literature References

PubMed	DOI	Target Context	# Activities
10715164	10.1021/jm990550b	5-hydroxytryptamine receptor 6	2
14640545	10.1021/jm030826m	5-hydroxytryptamine receptor 7	2
12825922	10.1021/jm030030n	5-hydroxytryptamine receptor 7	1
12825922	10.1021/jm030030n	5-hydroxytryptamine receptor 6	1
10715164	10.1021/jm990550b	Sodium-dependent noradrenaline transporter	1
10715164	10.1021/jm990550b	Sodium-dependent serotonin transporter	1
10715164	10.1021/jm990550b	5-hydroxytryptamine receptor 1A	1
10715164	10.1021/jm990550b	5-hydroxytryptamine receptor 1D	1
10715164	10.1021/jm990550b	5-hydroxytryptamine receptor 1E	1
10715164	10.1021/jm990550b	5-hydroxytryptamine receptor 2A	1
10715164	10.1021/jm990550b	5-hydroxytryptamine receptor 2C	1
10715164	10.1021/jm990550b	5-hydroxytryptamine receptor 5A	1
10715164	10.1021/jm990550b	5-hydroxytryptamine receptor 7	1
11689074	10.1021/jm010943m	5-hydroxytryptamine receptor 6	1

Data from ChEMBL 36 via Core Engine