Compound Detail

CHEMBL5205903

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CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5205903
Phase	Preclinical
Structure Type	MOL
InChI Key	HCPZGSLTHYYAJZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.5

MW (Da)

3.97

ALogP

HBA

HBD

57.7

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 9.27

Ki 3 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	9.7	9.7	0.2	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	9.27	8.975	0.5	2
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	8.7	8.7	2.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.86	6.86	138.7	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.96	5.96	1100.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.07	5.07	8500.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.2	4.2	62900.0	1

Parameter	Value	Units	Species
CL	34.1	mL.min-1.kg-1	Rattus norvegicus
CL	6.7	mL.min-1.kg-1	Homo sapiens
T1/2	1.723	hr	Rattus norvegicus
T1/2	3.1	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	0.2	nM	9.7	Displacement of [3H]-Ketanserin from human 5-HT2A receptor at 50 nM incubated fo...	35279606
5-hydroxytryptamine receptor 2A	IC50	=	0.54	nM	9.27	Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cell...	35279606
5-hydroxytryptamine receptor 2C	Ki	=	2.0	nM	8.7	Displacement of [3H]- Mesulergine from human 5-HT2C receptor at 300 nM incubated...	35279606
5-hydroxytryptamine receptor 2A	IC50	=	2.1	nM	8.68	Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse ...	35279606
5-hydroxytryptamine receptor 2B	Ki	=	138.7	nM	6.86	Displacement of [3H]-LSD from human 5-HT2B receptor at 25 uM incubated for 1 hr ...	35279606
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1100.0	nM	5.96	Inhibition of hERG potassium channel expressed in CHO cells at -80 mV holding po...	35279606
Cytochrome P450 1A2	IC50	=	8500.0	nM	5.07	Inhibition of CYP1A2 (unknown origin)	35279606
Cytochrome P450 2C19	IC50	=	62900.0	nM	4.2	Inhibition of CYP2C19 (unknown origin)	35279606

PubMed	DOI	Target Context	# Activities
35279606	10.1016/j.ejmech.2022.114246	ADMET	25
35279606	10.1016/j.ejmech.2022.114246	No relevant target	4
35279606	10.1016/j.ejmech.2022.114246	5-hydroxytryptamine receptor 2A	3
35279606	10.1016/j.ejmech.2022.114246	Cytochrome P450 2D6	1
35279606	10.1016/j.ejmech.2022.114246	Voltage-gated inwardly rectifying potassium channel KCNH2	1
35279606	10.1016/j.ejmech.2022.114246	5-hydroxytryptamine receptor 2B	1
35279606	10.1016/j.ejmech.2022.114246	5-hydroxytryptamine receptor 2C	1
35279606	10.1016/j.ejmech.2022.114246	Cytochrome P450 1A2	1
35279606	10.1016/j.ejmech.2022.114246	Cytochrome P450 2C9	1
35279606	10.1016/j.ejmech.2022.114246	Cytochrome P450 2C19	1
35279606	10.1016/j.ejmech.2022.114246	Cytochrome P450 3A4	1
35279606	10.1016/j.ejmech.2022.114246	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine