Compound Detail

CHEMBL309106

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CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL309106
Phase	Preclinical
Structure Type	MOL
InChI Key	LQTJOPPTSIYEES-SANMLTNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

585.7

MW (Da)

3.25

ALogP

HBA

HBD

105.7

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C33H39N5O5
MW	585.71
Aromatic Rings	3
Heavy Atoms	43
NP-Likeness	-1.42

Activity Summary

Ki 12 meas. best 9.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	Ki	9.48	9.48	0.3	2
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	8.0	8.0	10.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.82	7.82	15.0	1
D(2) dopamine receptor CHEMBL217	Ki	7.64	7.62	23.0	2
Histamine H1 receptor CHEMBL3943	Ki	7.42	7.42	38.0	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.28	7.28	52.0	1
D(3) dopamine receptor CHEMBL234	Ki	7.21	7.21	62.0	1
Alpha-2B adrenergic receptor CHEMBL266	Ki	6.77	6.77	169.0	1
Voltage-gated L-type calcium channel CHEMBL2095177	Ki	6.12	6.12	760.0	1
Serotonin 1 (5-HT1) receptor CHEMBL2095159	Ki	6.11	6.11	773.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	0.33	nM	9.48	Binding affinity towards cloned human alpha-1A adrenergic receptor was determine...	10841797
Alpha-1A adrenergic receptor	Ki	=	0.33	nM	9.48	Binding affinity towards cloned human alpha-1A adrenergic receptor was determine...	10841797
5-hydroxytryptamine receptor 7	Ki	=	10.0	nM	8.0	Binding affinity towards recombinant human 5-hydroxytryptamine 7 receptor was de...	10841797
5-hydroxytryptamine receptor 1A	Ki	=	15.0	nM	7.82	Binding affinity towards recombinant human 5-hydroxytryptamine 1A receptor was d...	10841797
D(2) dopamine receptor	Ki	=	23.0	nM	7.64	Binding affinity towards recombinant human Dopamine receptor D2L was determined ...	10841797
D(2) dopamine receptor	Ki	=	25.0	nM	7.6	Binding affinity towards recombinant human Dopamine receptor D2S was determined ...	10841797
Histamine H1 receptor	Ki	=	38.0	nM	7.42	Binding affinity towards histamine H1 receptor was determined in guinea pig brai...	10841797
Alpha-1D adrenergic receptor	Ki	=	52.0	nM	7.28	Binding affinity towards cloned human alpha-1D adrenergic receptor was determine...	10841797
D(3) dopamine receptor	Ki	=	62.0	nM	7.21	Binding affinity towards recombinant human Dopamine receptor D3 was determined u...	10841797
Alpha-2B adrenergic receptor	Ki	=	169.0	nM	6.77	Binding affinity towards rat alpha-2B adrenergic receptor was determined using [...	10841797
Voltage-gated L-type calcium channel	Ki	=	760.0	nM	6.12	Inhibition of [3H]nitrendipine binding to phenylalkylamine-sensitive [Ca2+] L-ty...	10841797
Serotonin 1 (5-HT1) receptor	Ki	=	773.0	nM	6.11	Binding affinity towards central 5-hydroxytryptamine 1 receptor was determined i...	10841797

Literature References

PubMed	DOI	Target Context	# Activities
10841797	10.1021/jm9905918	D(2) dopamine receptor	6
10841797	10.1021/jm9905918	Unchecked	4
10841797	10.1021/jm9905918	Alpha-2A adrenergic receptor	3
10841797	10.1021/jm9905918	Alpha-2B adrenergic receptor	3
10841797	10.1021/jm9905918	D(3) dopamine receptor	3
10841797	10.1021/jm9905918	Alpha-1A adrenergic receptor	3
10841797	10.1021/jm9905918	Voltage-gated L-type calcium channel	3
10841797	10.1021/jm9905918	Histamine H1 receptor	3
10841797	10.1021/jm9905918	5-hydroxytryptamine receptor 1A	3
10841797	10.1021/jm9905918	Adrenergic receptors; alpha-1 A & B	2
10841797	10.1021/jm9905918	Rattus norvegicus	2
10841797	10.1021/jm9905918	Serotonin 1 (5-HT1) receptor	2
10841797	10.1021/jm9905918	5-hydroxytryptamine receptor 7	2
10841797	10.1021/jm9905918	D(4) dopamine receptor	1
10841797	10.1021/jm9905918	Alpha-2C adrenergic receptor	1
10841797	10.1021/jm9905918	Alpha-1D adrenergic receptor	1
10841797	10.1021/jm9905918	Alpha-1B adrenergic receptor	1

Data from ChEMBL 36 via Core Engine