Compound Detail

CHEMBL26533

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COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL26533
Phase	Preclinical
Structure Type	MOL
InChI Key	PRZPXKIXNNNNCD-DJICYOIISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.6

MW (Da)

3.93

ALogP

HBA

HBD

44.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 9.4

Kd 1 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Kd	9.4	9.4	0.4	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	9.4	9.4	0.4	2
D(2) dopamine receptor CHEMBL3998	Ki	8.57	8.57	2.7	1
Serotonin 2 (5-HT2) receptor CHEMBL2093870	Ki	7.47	7.47	34.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.19	7.19	64.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	6.65	6.65	225.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	6.34	6.34	460.0	1
5-hydroxytryptamine receptor 1B CHEMBL3459	Ki	6.05	6.05	890.0	1
Adrenergic receptor beta CHEMBL2095166	Ki	5.99	5.99	1020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Kd	=	0.4	nM	9.4	Inhibition of binding of [125I]-8-OH-PIPAT ligand to 5-hydroxytryptamine 1A rece...	8182697
5-hydroxytryptamine receptor 1A	Ki	=	0.4	nM	9.4	Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus usin...	1652026
5-hydroxytryptamine receptor 1A	Ki	=	0.3981	nM	9.4	Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r...	8568799
D(2) dopamine receptor	Ki	=	2.7	nM	8.57	Binding affinity towards D2-dopaminergic receptor using [3H]NMSP as radioligand	1652026
Serotonin 2 (5-HT2) receptor	Ki	=	34.0	nM	7.47	Binding affinity towards 5-hydroxytryptamine 2 receptor using [3H]DOB as	1652026
Adrenergic receptor alpha-1	Ki	=	64.0	nM	7.19	Binding affinity towards alpha-1 adrenergic receptor of rat frontal cortex using...	1652026
5-hydroxytryptamine receptor 2C	Ki	=	225.0	nM	6.65	Binding affinity towards 5-hydroxytryptamine 1C receptor using [3H]mesulergine a...	1652026
5-hydroxytryptamine receptor 1D	Ki	=	460.0	nM	6.34	Binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT as radio...	1652026
5-hydroxytryptamine receptor 1B	Ki	=	890.0	nM	6.05	Binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT as radio...	1652026
Adrenergic receptor beta	Ki	=	1020.0	nM	5.99	Binding affinity towards beta adrenergic receptor using [3H]DHA as radioligand	1652026

PubMed	DOI	Target Context	# Activities
1652026	10.1021/jm00112a043	5-hydroxytryptamine receptor 1A	1
1652026	10.1021/jm00112a043	Adrenergic receptor alpha-1	1
1652026	10.1021/jm00112a043	5-hydroxytryptamine receptor 1B	1
1652026	10.1021/jm00112a043	5-hydroxytryptamine receptor 2C	1
1652026	10.1021/jm00112a043	5-hydroxytryptamine receptor 1D	1
1652026	10.1021/jm00112a043	Serotonin 2 (5-HT2) receptor	1
1652026	10.1021/jm00112a043	5-hydroxytryptamine receptor 3A	1
1652026	10.1021/jm00112a043	Adrenergic receptor beta	1
1652026	10.1021/jm00112a043	D(1A) dopamine receptor	1
1652026	10.1021/jm00112a043	D(2) dopamine receptor	1
1652026	10.1021/jm00112a043	Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1	1
8568799	10.1021/jm950410b	5-hydroxytryptamine receptor 1A	1
8182697	10.1021/jm00036a003	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine