Compound Detail

CHEMBL5934096

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COc1cc(C(F)(F)F)c(OC)cc1C1CCCNC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5934096
Phase	Preclinical
Structure Type	MOL
InChI Key	NZKYTYHIERLZBG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

289.3

MW (Da)

3.19

ALogP

HBA

HBD

30.5

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 10 meas. best 7.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.78	7.78	16.5	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	7.38	7.38	42.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	7.07	7.07	85.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.48	6.48	330.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.21	6.21	623.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	6.18	6.18	663.0	1
5-hydroxytryptamine receptor 1E CHEMBL2182	Ki	6.12	6.12	762.0	1
Adenosine receptor A2b CHEMBL255	Ki	6.09	6.09	820.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.85	5.85	1400.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.63	5.63	2360.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	16.5	nM	7.78	Radioligand Binding Assay: The binding affinities shown in table 5 of psilocin a...	-
5-hydroxytryptamine receptor 2C	Ki	=	42.0	nM	7.38	Radioligand Binding Assay: The binding affinities shown in table 5 of psilocin a...	-
5-hydroxytryptamine receptor 2B	Ki	=	85.0	nM	7.07	Radioligand Binding Assay: The binding affinities shown in table 5 of psilocin a...	-
5-hydroxytryptamine receptor 1A	Ki	=	330.0	nM	6.48	Radioligand Binding Assay: The binding affinities shown in table 5 of psilocin a...	-
5-hydroxytryptamine receptor 6	Ki	=	623.0	nM	6.21	Radioligand Binding Assay: The binding affinities shown in table 5 of psilocin a...	-
5-hydroxytryptamine receptor 1D	Ki	=	663.0	nM	6.18	Radioligand Binding Assay: The binding affinities shown in table 5 of psilocin a...	-
5-hydroxytryptamine receptor 1E	Ki	=	762.0	nM	6.12	Radioligand Binding Assay: The binding affinities shown in table 5 of psilocin a...	-
Adenosine receptor A2b	Ki	=	820.0	nM	6.09	Radioligand Binding Assay: The binding affinities shown in table 5 of psilocin a...	-
Adenosine receptor A2a	Ki	=	1400.0	nM	5.85	Radioligand Binding Assay: The binding affinities shown in table 5 of psilocin a...	-
5-hydroxytryptamine receptor 7	Ki	=	2360.0	nM	5.63	Radioligand Binding Assay: The binding affinities shown in table 5 of psilocin a...	-

Data from ChEMBL 36 via Core Engine